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  • 1.
    Biendicho, Jordi Jacas
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). STFC Rutherford Appleton Laboratory, England.
    Shafeie, Samrand
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Frenck, Louise
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). Pierre & Marie Curie University, France.
    Gavrilova, Daria
    Böhme, Solveigh
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). Chemnitz University of Technology, Germany.
    Bettanini, A. M.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). Universita Ca Foscari Venezia, Italy.
    Svedlindh, Peter
    Hull, Steve
    Zhe, Zhao
    Istomin, S. Y.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Grins, Jekabs
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Svensson, Gunnar
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Synthesis and characterisation of perovskite SrxY1-xFeO3-d (=.63≤x<1) and Sr0.75Y0.25Fe1-yMyO3-d (M=Cr, Mn, Ni) (y= 0.2, 0.33, 0.5)2013In: Journal of Solid State Chemistry, ISSN 0022-4596, E-ISSN 1095-726X, Vol. 200, p. 30-38Article in journal (Refereed)
    Abstract [en]

    Oxygen-deficient ferrates with the cubic perovskite structure SrxY1-xFeO3-d were prepared in air (0.71 ≤ x ≤ 0.91) as well as in N2 (x=0.75 and 0.79) at 1573K. The oxygen content of the compounds prepared in air increases with increasing strontium content from 3-δ=2.79(2) for x=0.75 to 3-δ=2.83(2) for x=0.91. Refinement of the crystal structure of Sr0.75Y0.25FeO2.79 using TOF neutron powder diffraction (NPD) data shows high anisotropic atomic displacement parameter (ADP) for the oxygen atom resulting from a substantial cation and anion disorder. Electron diffraction (ED) and high-resolution electron microscopy (HREM) studies of Sr0.75Y0.25FeO2.79 reveal a modulation along <100>p with G± ~0.4<100>p indicating a local ordering of oxygen vacancies. Magnetic susceptibility measurements at 5-390K show spin-glass behaviour with dominating antiferromagnetic coupling between the magnetic moments of Fe cations. Among the studied compositions, Sr0.75Y0.25FeO2.79 shows the lowest thermal expansion coefficient (TEC) of 10.5 ppm K-1 in air at 298-673K. At 773-1173K TEC increases up to 17.2 ppm K-1 due to substantial reduction of oxygen content. The latter also results in a dramatic decrease of the electrical conductivity in air above 673K. Partial substitution of Fe by Cr, Mn and Ni according to the formula Sr0.75Y0.25Fe1-yMyO3-δ (y=0.2, 0.33, 0.5) leads to cubic perovskites for all substituents with y=0.2. Their TECs are higher in comparison with un-doped Sr0.75Y0.25FeO2.79. Only M=Ni has increased electrical conductivity compared to un-doped Sr0.75Y0.25FeO2.79.

  • 2. Boström, M
    et al.
    Lind, H
    Lidin, S
    Stockholm University.
    Niewa, R
    Grin, J
    Stockholm University.
    Synthesis, crystal structure, phase relations and chemical bonding analysis of the new Nowotny chimney-ladder compound ZrBi1.622006In: Solid State Sciences, Vol. 8, p. 1173-1180Article in journal (Refereed)
  • 3.
    Cai, Yanbing
    et al.
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Nygren, Mats
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Shen, Zhijian
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Grins, Jekabs
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Esmaeilzadeh, Saeid
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Thermal Properties of Nitrogen-Rich Ca-α-Sialons2009In: Journal of the European Ceramic Society, ISSN 0955-2219, E-ISSN 1873-619X, Vol. 29, no 16, p. 3409-3417Article in journal (Refereed)
    Abstract [en]

    Nitrogen-rich Ca-α-Sialon (CaxSi12−2xAl2xN16 with x = 0.2, 0.4, and 0.8, 1.2 and 1.6) ceramics were prepared from the mixtures of Si3N4, AlN and CaH2 powders in a hot press at 1800 °C using a pressure of 35 MPa and a holding time of 4 h, and then were investigated with respect to reaction mechanism, phase stability and oxidation resistance. In addition the sample with x = 1.6 was prepared in the temperature range 600–1800 °C using a pressure of 35 MPa and a holding time of 2 h. The α-Sialon phase was first observed at 1400 °C but the α-Si3N4 and AlN phases were still present at 1700 °C. Phase pure Ca-α-Sialon ceramics could not be obtained until the sintering temperature reached 1800 °C. The phase pure nitrogen-rich Ca-α-Sialon exhibited no phase transformation in the temperature range 1400–1600 °C. In general, mixed α/β-Sialon showed better oxidation resistance than pure α-Sialon in the low temperature range (1250–1325 °C), while α-Sialons with compositions located at α/β-Sialon border-line showed significant weight gains over the entire temperature range tested (1250–1400 °C). The phases formed upon oxidation were characterized by X-ray, SEM and TEM studies.

  • 4.
    Cai, Yanbing
    et al.
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Shen, Zhijian
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Grins, Jekabs
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Saeid, Esmaeilzadeh
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Sialon Ceramics Prepared by Using CaH2 as a Sintering Additive2008In: Journal of the American Ceramic Society, ISSN 0002-7820, Vol. 91, no 9, p. 2997-3004Article in journal (Refereed)
    Abstract [en]

    In developing elongated a-sialon grains, a nitrogen-rich liquidphase sintering method was introduced by using CaH2 as asintering aid, so as to vary the N/O ratio of the liquid phaseformed in the sintering process while keeping the Si/Al ratiosconstant. With increasing addition the phase contents changedfrom single b-sialon to dual b/a-sialons and to single Ca-a-sialon.At low N/O ratios the microstructures contained mainlyequiaxed b-sialon grains, and at high N/O ratios well facetedelongated Ca-a-sialon grains. The improved toughness(KIC57.8 MPa .m1/2) and hardness (HV10517.5 GPa) propertiescan be attributed to the formation of interlocked microstructures.High-temperature compressive deformation testsindicated that the deformation onset temperature is determinedmainly by the Si/Al and N/O ratios, whereas the deformationrate is affected by the microstructure, i.e., the morphology andamounts of elongated a-sialon grains and residual glass phase,especially for the sialons with low N/O ratios.

  • 5. Chernov, Sergey V.
    et al.
    Dobrovolsky, Yuri A.
    Istomin, Sergey Y.
    Antipov, Evgeny V.
    Grins, Jekabs
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Svensson, Gunnar
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Tarakina, Nadezhda V.
    Abakumov, Artem M.
    Van Tendeloo, Gustaaf
    Eriksson, Sten G.
    Rahman, Seikh M. H.
    Sr2GaScO5, Sr10Ga6Sc4O25, and SrGa0.75Sc0.25O2.5: a Play in the Octahedra to Tetrahedra Ratio in Oxygen-Deficient Perovskites2012In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 51, no 2, p. 1094-1103Article in journal (Refereed)
    Abstract [en]

    Three different perovskite-related phases were isolated in the SrGa1-xScxO2.5 system: Sr2GaScO5, Sr10Ga6Sc4O25, and SrGa0.75Sc0.25O2.5, Sr2GaScO5 (x = 0.5) crystallizes in a brownrnillerite-type structure [space group (S.G.) Icmm, a = 5.91048(5) angstrom, b = 15.1594(1) angstrom, and c = 5.70926(4) angstrom] with complete ordering of Sc3+ and Ga3+ over octahedral and tetrahedral positions, respectively. The crystal structure of Sr10Ga6Sc4O25 (x = 0.4) was determined by the Monte Carlo method and refined using a combination of X-ray, neutron, and electron diffraction data [S.G. I4(1)/a, a = 17.517(1) angstrom, c = 32.830(3) angstrom]. It represents a novel type of ordering of the B cations and oxygen vacancies in perovskites. The crystal structure of Sr10Ga6Sc4O25 can be described as a stacking of eight perovskite layers along the c axis ...[-(Sc/Ga)O-1.6-SrO0.8-(Sc/Ga)O-1.8-SrO0.8-](2 center dot center dot center dot) Similar to Sr2GaScO5, this structure features a complete ordering of the Sc3+ and Ga3+ cations over octahedral and tetrahedral positions, respectively, within each layer. A specific feature of the crystal structure of Sr10Ga6Sc4O25 is that one-third of the tetrahedra have one vertex not connected with other Sc/Ga cations. Further partial replacement of Sc3+ by Ga3+ leads to the formation of the cubic perovskite phase SrGa0.75Sc0.25O2.5 (x = 0.25) with a = 3.9817(4) angstrom. This compound incorporates water molecules in the structure forming SrGa0.75Sc0.25O2.5 center dot xH(2)O hydrate, which exhibits a proton conductivity of similar to 2.0 x 10(-6) S/cm at 673 K.

  • 6.
    Christensen, Kirsten E.
    et al.
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Bonneau, Charlotte
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Gustafsson, Mikaela
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Shi, Lei
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Sun, Junliang
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Grins, Jekabs
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Jansson, Kjell
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Sbille, Isabelle
    Su, Bao-Lian
    Zou, Xiaodong
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    An open-framework silicogermanate with 26-ring channels built from seven-coordinated (Ge,Si)10(O, OH)28 clusters2008In: Journal of the American Chemical Society, ISSN 0002-7863, E-ISSN 1520-5126, Vol. 130, no 12, p. 3758-3759Article in journal (Refereed)
    Abstract [en]

    We report a new open-framework silicogermanate SU-61 containing 26-ring channels with a low framework density. It can be seen as a crystalline analogue to the mesoporous silica MCM-41. The structure is built from the assembly of (Ge,Si)10(O,OH)28 clusters. It is the first time that silicon has been successfully introduced in the Ge10 cluster in significant amounts (21% of the tetrahedral sites). Five- and six-coordinated Ge10 clusters have previously been observed in other germanate compounds leading to either dense or open structures. In SU-61, the seven-coordinated clusters fall onto yet another underlying net, the osf net. SU-61, along with other Ge10 based frameworks, shows the versatility of the germanate system to adopt defined topologies playing on the connectivity of the clusters following the principles of net decoration and scale chemistry.

  • 7.
    Eden, Mattias
    et al.
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry, Physical Chemistry.
    Grins, Jekabs
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry, Inorganic Chemistry.
    Jansson, Kjell
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK), Inorganic and Structural Chemistry.
    Shen, Zhijian
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK), Materials Chemistry.
    Al and O substitutions in BaS-phases, Ba2AlxSi12-xN16-xO2+x: A TEM, XRD and solid-state NMR study2008In: Solid State Sciences, ISSN 1293-2558, E-ISSN 1873-3085, Vol. 10, no 1, p. 50-60Article in journal (Refereed)
    Abstract [en]

    In a series of Ba-based oxonitrido-silicate S-phases (Ba2AlxSi12-xN16-xO2+x) spanning a compositional range up to x approximate to 3, we examine the incorporation of Al and O by Si-29 and Al-27 magic-angle spinning (MAS) solid state nuclear magnetic resonance (NMR) and Al-27 triple-quantum MAS (3QMAS). The 3QMAS spectra reveal Al-27 signals from two distinct structural environments, assigned to AlN4 or AlN3O tetrahedra, respectively, and with their relative amounts depending on the S-phase substitution parameter x. Si-29 NMR show variable fractions of SiN4 and SiN3O environments. The NMR results accord overall with a structural substitution model for which O enters at one crystallographic position (occupied according to N4-xOx), in conjunction with a random Al for Si substitution at two distinct crystallographic positions. This leads to S-phase frameworks built from SiN4, SiN3O, AlN4 and AlN3O tetrahedra.

  • 8.
    Grins, Jekab
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Esmaeilzadeh, Saeid
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Svensson, Gunnar
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Shen, Zhijian James
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    High-resolution electron microscopy of a Sr-containing sialon polytypoid phase1999In: Journal of the European Ceramic Society, ISSN 0955-2219, E-ISSN 1873-619X, Vol. 19, p. 2723-2730Article in journal (Refereed)
    Abstract [en]

    A new type of Sr-containing sialon polytypoid phase with the structural formula SrSi10-xAl18+xN32-xOx (x approximate to l) has been found in the Sr-Si-Al-O-N system. The phase was characterised by X-ray powder diffraction (XRPD), and its structure was investigated by electron diffraction (ED) and high resolution electron microscopy (HREM). It is considerably disordered, but the average structure has a rhombohedral unit cell with a=5.335(5)approximate to root 3.a(AIN) and c= 79.1(1)Angstrom approximate to 30.c(AIN). The Sr atoms ave located in layers M-Sr-M, M=(Si/Al), at the origin of the unit cell with 12 X= (O,N) atoms around it, at distances of similar to 3 Angstrom, forming a cubo-octahedron. The X atoms that form a hexagon around the Sr atom in the ab plane are corner shared by M = (Si/Al) tetrahedra with opposite polarity in adjacent layers in which 2/3 of the tetrahedra are occupied. The M-Sr-M layers alternate with normally eight-layer-thick AIN type blocks, although the thickness of these blocks frequently varies. The structural model obtained from the HREM images includes a polarity reversal of the tetrahedra in the AIN blocks, similar to that proposed to occur in Si-Al-O-N polytypoid phases. The model with one Sr layer and 10 M = (Si,Al) layers per 1/3 of the repeat unit agrees with the composition of the phase and experimental HREM images.

  • 9.
    Grins, Jekabs
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Käll, Per-Olov
    Svensson, Gunnar
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Synthesis, Structure and Magnetic Susceptibility of the Oxynitride Spinel Mn2(MnTa3)N6-δO2+δ, 0 ≤ δ ≤ 11995In: Journal of Solid State Chemistry, ISSN 0022-4596, E-ISSN 1095-726X, Vol. 117, no 1, p. 48-54Article in journal (Refereed)
    Abstract [en]

    The oxynitride spinel Mn-2(MnTa3)N6-deltaO2+delta, with 0 less than or equal to delta less than or equal to 1, has been synthesized at 1175 K by ammonolysis of a mixture of a Ta-containing xerogel and Mn(OAc)(2) . 4H(2)O. The N content was determined by combustion analysis and thermogravimetric oxidation, yielding a composition confined between Mn-2(MnTa3)N6O2 (delta = 0) and Mn-2(MnTa3)N5O3 (delta = 1). The structure is cubic, with space group Fd3m and a = 8.8353(3) Angstrom. It was refined using the Rietveld technique and neutron powder diffraction data collected at room temperature and 15 K, to R(F) = 2.9 and 3.8%, respectively. The tetrahedral sites are occupied only by Mn atoms and the octahedral sites statistically by 25% Mn and 75% Ta atoms. The N and O atoms are randomly distributed over the anion sites. The magnetic susceptibility exhibits a maximum at 29 K and a Curie-Weiss behavior at higher temperatures with theta(a) = -250(20) K and mu(eff) = 5.7(2) Bohr magnetons per Mn atom. The neutron powder diffraction data collected at 15 K showed no evidence of magnetic ordering. A NaCl-type phase with a = 4.4382(2) Angstrom and tentative composition Mn0.8Ta0.2(O,N) was observed in preparations at 1175 K. A hexagonal Mn4Ta2(O,N)(x) phase with cell dimensions a = 5.3024(4) Angstrom, c = 14.493(2) Angstrom was obtained at 973 K. (C) 1995 Academic Press, Inc.

  • 10.
    Grins, Jekabs
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Käll, PO
    Svensson, Gunnar
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    PHASES IN THE ZRXTA1-X(O,N)Y SYSTEM, FORMED BY AMMONOLYSIS OF ZR-TA GELS - PREPARATION OF A BADDELEYITE-TYPE SOLID-SOLUTION PHASE ZRXTA1-XO1+XN1-X, O-LESS-THAN-OR-EQUAL-TO-X-LESS-THAN-OR-EQUAL-TO-11994In: Journal of Materials Chemistry, ISSN 0959-9428, E-ISSN 1364-5501, Vol. 4, p. 1293-1301Article in journal (Refereed)
    Abstract [en]

    Phase formation in the system ZrxTa1-x(O,N)y has been studied by ammonolysis of Zr-Ta gels, prepared by the sol-gel technique, at temperatures between 700 and 1000-degrees-C. The starting gels and observed phases were characterised by X-ray powder diffraction (XRPD), scanning and transmission electron microscopy (SEM and TEM) and thermogravimetric (TG) analysis. Oxynitride phases of compositions ZrxTa1-xO1+xN1-x, 0 less-than-or-equal-to x less-than-or-equal-to 1, with the baddeleyite-type structure, were prepared at 800-degrees-C. The unit-cell volume increased linearly from 127.8 angstrom3 for TaON (x = 0) to 140.9 angstrom3 for ZrO2 (x = 1). The structure was verified for the composition Zr0.4Ta0.6O1.6N0.4 (x = 0.4) by a Rietveld refinement (R(F) = 3.5%) using Cu-Kalpha1 XRPD data. An orthorhombic oxynitride phase was observed in preparations at 700-degrees-C for 0.26 less-than-or-equal-to x less-than-or-equal-to 0.90 in ZrxTa1-xO1+xN1-x. Unit-cell parameters and powder X-ray reflection intensities agree with an orthorhombic ZrO2 type structure. According to X-ray data, a cubic solid solution phase with a fluorite related subcell is present in materials prepared at 900-degrees-C for 0.26 less-than-or-equal-to x less-than-or-equal-to 0.68. However, electron microdiffraction patterns suggest a metrically monoclinic unit cell with a = 6.1 angstrom, b = 14.1 angstrom, c = 7.1 angstrom and beta = 125-degrees. The Ta3N5 type of structure was found to incorporate up to ca. 18 atom% Zr at 900 and 1000-degrees-C.

  • 11.
    Grins, Jekabs
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Käll, PO
    Svensson, Gunnar
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Synthesis and structural characterisation of MnWN2 prepared by ammonolysis of MnWO41995In: Journal of Materials Chemistry, ISSN 0959-9428, E-ISSN 1364-5501, Vol. 5, p. 571-575Article in journal (Refereed)
    Abstract [en]

    A new ternary transition-metal nitride, the composition of which is close to MnWN2, has been synthesized by ammonolysis of X-ray amorphous MnWO4 at 800 degrees C. The Guinier-Hagg powder pattern could be indexed with a hexagonal cell with a = 2.9213(3) Angstrom and c = 10.957(2) Angstrom. Although no superstructure reflections could be observed in the X-ray powder diffraction pattern, such reflections were revealed by electron diffraction. In most of the crystallites investigated, the relationship between supercell and the hexagonal (sub)cell was found to be a(super) = root 3a(hex). A Rietveld structure determination, based on space group P6(3)me (no. 186), showed that the metal atoms were approximately close-packed in an ABAC... sequence with Mn at site 2(a) and W at site 2(d), The lowest R(F) value (10%) was obtained for an ordered structure model with the Mn and N atoms occupying 2(a) and the W and N at sites 2(b). Measurements of the magnetic susceptibility, and of the electrical resistivity, indicated a metallic behaviour of MnWN2

  • 12.
    GRINS, Jekabs
    et al.
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    SVENSSON, Gunnar
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    SYNTHESIS OF OXYNITRIDE PEROVSKITES [AZRXTA1-XO2+XN1-X, A=CA, SR, BA AND 0-LESS-THAN-OR-EQUAL-TO-X-LESS-THAN-OR-EQUAL-TO-1]1994In: Materials research bulletin, ISSN 0025-5408, E-ISSN 1873-4227, Vol. 29, no 7, p. 801-809Article in journal (Refereed)
    Abstract [en]

    Solid solution perovskite phases AZrxTa1-xO2+xN1-x, with A = Ca, Sr, Ba and 0 less-than-or-equal-to x less-than-or-equal-to 1 have been synthesised by ammonolysis of mixtures of Ta-Zr gels and ACO3. The gels were made by the sol-gel technique using TaCl5 and Zr-n-propoxide as precursors. The perovskite phases have been characterised by X-ray powder diffraction and elemental analysis for one composition from each subsystem has been performed. The Ca compounds were found to be orthorhombic for all x. The orthorhombic GdFeO3 type perovskite structure was verified for the composition CaZr0.52Ta0.48O2.52N0.48 by a Rietveld refinement to R(F) = 2.3 %, using CuKalpa1 X-ray powder diffractometer data. According to X-ray powder diffraction data, the Sr compounds are orthorhombic for x greater-than-or-equal-to 0.60 and cubic for lower x values. The Ba compounds were found to be cubic for all x.

  • 13.
    Grins, Jekabs
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Wardecki, Dariusz
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). University of Warsaw, Poland; Chalmers University of Technology, Sweden.
    Jansson, Kjell
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Carlson, Stefan
    Biendicho, Jordi J.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). Catalonia Institute for Energy Research, Spain.
    Svensson, Gunnar
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    A structural study of Ruddlesden-Popper phases Sr3-xYx(Fe1.25Ni0.75)O7-delta with x <= 0.75 by neutron powder diffraction and EXAFS/XANES spectroscopy2018In: Journal of Materials Chemistry A, ISSN 2050-7488, Vol. 6, no 13, p. 5313-5323Article in journal (Refereed)
    Abstract [en]

    The structures of Ruddlesden-Popper n = 2 member phases Sr3-xYxFe1.25Ni0.75O7-delta with 0 <= x <= 0.75 have been investigated using neutron powder diffraction and K-edge Fe and Ni EXAFS/XANES spectroscopy in order to gain information about the evolution of the oxygen vacancy distribution and Fe/Ni oxidation state with x. Both samples prepared at 1300 degrees C under a flow of N-2(g), with delta = 1.41-1.00, and samples subsequently annealed in air at 900 degrees C, with delta = 0.44-0.59, were characterized. The as-prepared x = 0.75 phase has delta = 1, the O1 atom site is vacant, and the Fe3+/Ni2+ ions have a square pyramidal coordination. With decreasing x the O3 occupancy decreases nearly linearly to 81% for x = 0, while the O1 occupancy increases from 0 for x = 0.4 to 33% for x = 0. The air-annealed x = 0.75 sample has a delta value of 0.59 and the Fe3+/Fe4+/Ni2+/Ni3+ ions have both square pyramidal and octahedral coordination. With decreasing x, the delta value decreases to 0.45 for x = 0, implying an increase in the oxidation states of Fe/Ni ions. EXAFS/XANES data show that for the as-prepared samples the coordination changes are predominantly for Ni2+ ions and that the air-annealed samples contain both Fe3+/Fe4+ and Ni2+/Ni3+ ions.

  • 14.
    Grüner, D
    et al.
    Stockholm University.
    Stein, F
    Palm, M
    Konrad, J
    Ormeci, A
    Schnelle, W
    Grins, J
    Stockholm University.
    Kreiner, G
    Preperation, phase stability and structure of the C36 Laves phase Nb 1 -xCo2+x2006In: Zeitschrift fur Kristallographe, Vol. 221, p. 357-374Article in journal (Refereed)
  • 15. Gueguen, Yann
    et al.
    Sharafat, Ali
    Grins, Jekabs
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK), Inorganic and Structural Chemistry.
    Rouxel, Tanguy
    Viscosity of high-nitrogen content Ca-Si-O-N glasses2010In: Journal of the European Ceramic Society, ISSN 0955-2219, E-ISSN 1873-619X, Vol. 30, no 16, p. 3455-3458Article in journal (Refereed)
    Abstract [en]

    The viscosity of three high-nitrogen content Ca-Si-O-N glasses, with 30-58 e/o N and 36-39 e/o Ca, was determined by micro-indentation. The measurements were made using an automated set-up, designed and built in-house, capable of measurements up to 1200 degrees C with applied loads of 0.01-15 N. The viscosity increases significantly with the nitrogen content and reaches viscosity values close to reported values for rare-earth silica oxynitride glasses. The glass transition temperatures range between 878 and 995 degrees C and are in very good agreement with values measured by differential thermal analysis. The apparent viscosity activation energies are very high, ranging from 855 to 2170 kJ/mol. The glasses can accordingly be classified as being both very refractory and very fragile. Implications of the viscosity values and mechanical properties of the glasses for their structures are discussed.

  • 16.
    Gunawidjaja, Philips N.
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Izquierdo-Barba, Isabel
    Mathew, Renny
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Jansson, Kjell
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Garcia, Ana
    Grins, Jekabs
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Arcos, Daniel
    Vallet-Regi, Maria
    Edén, Mattias
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Quantifying apatite formation and cation leaching from mesoporous bioactive glasses in vitro: a SEM, solid-state NMR and powder XRD study2012In: Journal of Materials Chemistry, ISSN 0959-9428, E-ISSN 1364-5501, Vol. 22, no 15, p. 7214-7223Article in journal (Refereed)
    Abstract [en]

    By employing solid-state nuclear magnetic resonance (NMR) spectroscopy, powder X-ray diffraction (PXRD), and scanning electron microscopy coupled with energy-dispersive X-ray (EDX) spectroscopy, we compare the biomimetic growth of calcium hydroxyapatite (HA) from an ordered mesoporous bioactive glass (MBG) in simulated body fluid (SBF) and buffered water solutions. For the latter medium, we also examine the effects of using two different MBG concentrations. We evaluate the predicting powers of PXRD and P-31 NMR for directly quantifying the relative amounts of biomimetic amorphous calcium phosphate (ACP) and HA: we observe a very good agreement between the two analytical techniques. Thanks to their mesoporous channel system, fluids readily penetrate throughout sub-mm sized MBG grains, as evidenced by EDX. The latter revealed distinct element-mappings across the material after its exposure to SBF compared to water. Under our in vitro conditions involving relatively high MBG-loadings in the solutions, the HA formation reduces in SBF relative to buffered water, particularly for increasing MBG concentration. These features stem from a high [Ca2+]/[PO43-] ratio resulting in the fluid medium, which retards the HA crystallization by inducing a rapid ACP precipitation and an accompanying depletion of phosphate ions in the solution. This has bearings on the design of bioactivity comparisons of bioglasses exhibiting significantly different cation compositions.

  • 17.
    Gunawidjaja, Philips N.
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Lo, Andy Y.H.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Izquierdo-Barba, Isabel
    Garcia, Ana
    Arcos, Daniel
    Stevensson, Baltzar
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Grins, Jekabs
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Vallet-Regi, Maria
    Edén, Mattias
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Biomimetic Apatite Mineralization Mechanisms of Mesoporous Bioactive Glasses as Probed by Multinuclear ³¹P, ²⁹Si, ²³Na and ¹³C Solid State NMR2010In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 114, no 45, p. 19345-19356Article in journal (Refereed)
    Abstract [en]

    An array of magic-angle spinning (MAS) nuclear magnetic resonance (NMR) spectroscopy experiments is applied to explore the surface reactions of a mesoporous bioactive glass (MBG) of composition Ca0.10Si0.85P0.04O1.90 when subjected to a simulated body fluid (SBF) for variable intervals. Powder X-ray diffraction and 31P NMR techniques are employed to quantitatively monitor the formation of an initially amorphous calcium phosphate surface layer and its subsequent crystallization into hydroxycarbonate apatite (HCA). Prior to the onset of HCA formation, 1H → 29Si cross-polarization (CP) NMR evidence dissolution of calcium ions; a slightly increased connectivity of the speciation of silicate ions is observed at the MBG surface over 1 week of SBF exposure. The incorporation of carbonate and sodium ions into the bioactive orthophosphate surface layer is explored by 1H → 13C CPMAS and 23Na NMR, respectively. We discuss similarities and distinctions in composition−bioactivity relationships established for traditional melt-prepared bioglasses compared to MBGs. The high bioactivity of phosphorus-bearing MBGs is rationalized to stem from an acceleration of their surface reactions due to presence of amorphous calcium orthophosphate clusters of the MBG pore wall.

  • 18.
    Gustafsson, Mikaela
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Bartoszewicz, Agnieszka
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Martín-Matute, Belén
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Sun, Junliang
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Grins, Jekabs
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Zhao, Tony
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Li, Zhongyue
    Zhu, Guangshan
    Zou, Xiaodong
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    A family of highly stable lanthanide metal-organic frameworks: structural evolution and catalytic activity2010In: Chemistry of Materials, ISSN 0897-4756, E-ISSN 1520-5002, Vol. 22, no 11, p. 3316-3322Article in journal (Refereed)
    Abstract [en]

    A family of homeotypic porous lanthanide metal−organic frameworks (MOFs), [Ln(btc)(H2O)]·guest (Nd (1), Sm (2), Eu (3), Gd (4), Tb (5), Ho (6), Er (7), and Yb (8); guest: DMF or H2O) was synthesized. The structures of the as-synthesized compounds are tetragonal and contain 1D channels with accessible lanthanide ions. In situ single crystal X-ray diffraction shows that 1 undergoes a single-crystal to polycrystalline to single-crystal transformation from room temperature to 180 °C. During the release of DMF and water molecules from the channels by evacuation and subsequent heating, the structures of 1 and 7 transformed from tetragonal to monoclinic, and then to tetragonal, while the structure of 8 remained tetragonal. The transformation between the monoclinic and the low temperature tetragonal phases is reversible. The Ln(btc) MOFs are stable to at least 480 °C and are among the most thermally stable MOFs. The Ln(btc) MOFs act as efficient Lewis acid catalysts for the cyanosilylation of aldehydes yielding cyanohydrins in high yields within short reaction times. 1 also catalyzes the cyanosilylation of less reactive substrates, such as ketones at room temperature. The Ln(btc) MOFs could be recycled and reused without loss of their crystallinity and activity.

  • 19.
    Gustafsson, Mikaela
    et al.
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Li, Zhongyue
    Zhu, Guangshan
    Qiu, Shilun
    Grins, Jekabs
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Zou, Xiaodong
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    A porous chiral lanthanide metal-organic framework with high thermal stability2008In: Zeolites and related materials: Trends, targets and challenges: Proceedings of the 4th International FEZA Conference, Vol. 174, Part A / [ed] Antoine Gédéon, Pascale Massiani and Florence Babonneau, Amsterdam: Elsevier, 2008, p. 451-454Conference paper (Refereed)
    Abstract [en]

    A metal-organic framework Nd(BTC)(H2O)·DMF (1), which is isostructural with reported Dy(BTC)(H2O)·DMF [1], Tb(BTC)(H2O)1.5·(DMF) (MOF-76) [2] and Eu(BTC)(H2O)·1.5H2O [3], is synthesized. The compound 1 was characterized by SEM/EDS, TGA and in situ PXRD. The structure was determined by single crystal X-ray diffraction. Compound 1 crystallizes in a chiral space group P43, with a = 10.4278(4) and c = 14.2602(12) Å. The structure contains 1D chiral -Nd-O-C-O-Nd- chains linked by the phenyl groups of BTC ligands. The 3D framework contains circular channels along the [001] direction and is stable up to 400°C.

  • 20. Haarmann, F
    et al.
    Grüner, D
    Stockholm University.
    Bezugly, V
    Rosner, H
    Grins, J
    Stockholm University.
    Chemical bonding and solid state NMR of alkali metal monostannides MSn (M= Li, Na, K, Rb, Cs)2006In: Zeitschrift fur Anorganische und Allgemeine Chemie, Vol. 632, p. 1423-1431Article in journal (Refereed)
  • 21.
    Hakeem, A. S.
    et al.
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Daucé, R.
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Leonova, E.
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Edén, M.
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Shen, Z.
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Grins, J.
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Esmaeilzadeh, S.
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Silicate glasses with unprecedented high nitrogen and electropositive metal contents obtained by using metals as precursors2005In: Advanced Materials, ISSN 0935-9648, E-ISSN 1521-4095, Vol. 17, p. 2214-2216Article in journal (Refereed)
    Abstract [en]

     

     

  • 22.
    Hannerz, H
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Svensson, Gunnar
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Esmaeilzadeh, Saeid
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Grins, Jekab
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Structure and magnetic susceptibility of MnNb3O61999In: Solid State Sciences, ISSN 1293-2558, E-ISSN 1873-3085, Vol. 1, p. 567-575Article in journal (Refereed)
    Abstract [en]

    The mixed valence state niobium compound MnNb3O6 was found while studying phase formations in the system MnO-Nb2O5-NbO. It is isostructural with AxNb3O6, x ≤ 1 and A = Na, Ca. Single crystals were obtained by heating MnC2O4 · 2H2O and Nb2O5 in a flow of H2 at 1300 °C. Monophasic samples were also prepared by heating stoichiometric mixtures of MnO, Nb2O5 and Nb in niobium ampoules under Ar(g) at 1100 °C. The crystal structure of MnNb3O6 (Immm, Z = 4, a = 7.1057(5), b = 10.1420(6), c = 6.5341(5) Å) was refined, using singlecrystal MoKα X-ray diffraction data, to a weighted R value of 0.018 for 329 unique reflections. The structure contains undulating layers of NbO6 octahedra of the type α2[NbO6/2]in the ac-plane, with the octahedra sharing edges along [001]and corners along [100]. Between the layers there are columns along [001]of edge-sharing square MnO8 prisms alternating with columns containing Nb2O8 clusters with an Nb-Nb distance of 2.6163(5) Å. The magnetic susceptibility shows a Curie-Weiss behaviour: χM = C/(T+θ) with θ ≈ −22 K and μeff = 6.0(1) μB for T ≥ ca. 35 K, with a small deviation from this dependence at lower temperatures, indicating Mn2+ ions with localised magnetic moments and antiferromagnetic interactions.

  • 23.
    Iftekhar, Shahriar
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK), Physical Chemistry.
    Grins, Jekabs
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK), Inorganic and Structural Chemistry.
    Edén, Mattias
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK), Physical Chemistry.
    Composition–property relationships of the La2O3–Al2O3–SiO2 glass system2010In: Journal of Non-Crystalline Solids, ISSN 0022-3093, E-ISSN 1873-4812, Vol. 356, no 20-22, p. 1043-1048Article in journal (Refereed)
    Abstract [en]

    We report physical properties of density, glass transition temperature, Vickers hardness and refractive index for 15 La–Al–Si–O glasses within the compositional region 10–28 mol% La2O3, 11–30% Al2O3 and 45–78% SiO2. The glass transition temperature varies only slightly between 871 and 883 °C. Both the density (3.25–4.33 g cm−3) and refractive index (1.59–1.70) display similar compositional dependencies and are primarily dictated by the La2O3 content. The hardness (6.4–9.0 GPa) increases with decreasing SiO2 content and to a minor extent also with the amount of La2O3 of the glass. The physical properties, in particular the hardness, are discussed with reference to glass structure. The similarity in the observed properties between the present oxide-based glasses and those of analogous rare-earth (RE) element-containing RE–Si–(Al)–O–N oxynitride glasses is highlighted and discussed in relation to the apparent, but hitherto largely neglected, role of RE-ions to primarily control many enhanced physical properties of oxynitride glasses.

  • 24.
    Iftekhar, Shahriar
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK), Physical Chemistry.
    Grins, Jekabs
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK), Inorganic and Structural Chemistry.
    Gunawidjaja, Philips N.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK), Physical Chemistry.
    Edén, Mattias
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK), Physical Chemistry.
    Glass Formation and Structure–Property–Composition Relations of theRE2O3–Al2O3–SiO2 (RE = La, Y, Lu, Sc) Systems2011In: Journal of The American Ceramic Society, ISSN 0002-7820, E-ISSN 1551-2916, Vol. 94, no 8, p. 2429-2435Article in journal (Refereed)
    Abstract [en]

    We report the glass-forming regions of the ternary Lu2O3–Al2O3–SiO2 and Sc2O3–Al2O3–SiO2 systems. The density, molarvolume, compactness, Vickers hardness, refractive index, aswell as the glass transition (Tg) and crystallization temperatureare compared for two series of RE–Al–Si–O (RE=La, Y, Lu,Sc) glasses that display a constant molar ratio nAl/nSi=1.00,whereas nRE/nSi is equal to either 0.62 or 0.94. Several glassproperties scale roughly linearly with the cation field strength(CFS) of the rare-earth (RE3+) ion, except for the Tg values ofthe Sc-bearing glasses that are significantly lower than expected.Magic-angle spinning 29Si and 27Al nuclear magneticresonance (NMR) reveal enhanced network disorder and increasedrelative populations of AlO5 and AlO6 polyhedra in thealuminosilicate glasses for increasing RE3+ CFS, but overallsimilar Si and Al local environments (chemical shifts and quadrupolarcouplings) in all samples associated with a constant nRE/nSi ratio, except for unexpectedly shielded 29Si NMR signalsobserved from the Sc–Al–Si–O glasses.

  • 25.
    Iftekhar, Shahriar
    et al.
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Grins, Jekabs
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Svensson, Gunnar
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Lööf, J.
    Jarmar, T.
    Botton, G.
    Andrei, C.
    Engqvist, H.
    Phase formation of CaAl2O4 from CaCO3-Al2O3 powder mixtures2008In: Journal of the European Ceramic Society, ISSN 0955-2219, E-ISSN 1873-619X, Vol. 28, no 4, p. 747-756Article in journal (Refereed)
    Abstract [en]

    Calcium aluminate is the main constituent in calcium aluminate cements, used in a wide range of applications in construction and mining industries and recently also as biomedical implant. In applications that demand very precise reaction features, such as the biomedical ones, the phase purity is of very high importance.

    In this paper the formation of CaAl2O4 from CaCO3–Al2O3 powder mixtures has been studied, varying holding times between 1 and 40 h and temperatures between 1300 and 1500 °C. Phase formation was studied in samples both quenched from the holding temperatures and in samples slowly cooled. Samples were characterized by X-ray powder diffraction (XRPD), using Guinier-Hägg film data and the Rietveld method, and scanning (SEM) and transmission (TEM) electron microscopy. Samples for TEM with very high site accuracy were produced using focused ion beam microscopy.

    In addition to CA (CaAl2O4) the samples contained major amounts of CA2 (CaAl4O7), C12A7 (Ca12Al14O33) and minor amounts of un-reacted A (Al2O3). Trace amounts of C3A (Ca3Al2O6) were observed only for samples heated to 1500 °C. The amount of the Ca-rich phase C12A7 was found to decrease with time as it reacts with A and, to a less degree, CA2 to form CA. In agreement with previous studies the amount of CA2 formed decreases comparatively slowly with time. Its un-reactivity is due to that it is concentrated in isolated porous regions of sizes up to 100 μm. The formation of the Ca aluminates is found to be in response to local equilibriums within small inhomogeneous regions, with no specific phase acting as an intermediate phase. Samples quenched from 1500 °C were found to contain smaller amounts of poorly crystallized phases. A reaction between C and A takes place already at 900 °C, forming a meta-stable orthorhombic modification of CA. The orthorhombic unit cell with a = 8.732(2) Å, b = 8.078(2) Å, c = √3·a = 15.124(4) Å was verified by electron diffraction, revealing frequent twinning and disorder of the crystallites.

  • 26.
    Iftekhar, Shahriar
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK), Physical Chemistry.
    Pahari, Bholanath
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK), Physical Chemistry.
    Okhotnikov, Kirill
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK), Physical Chemistry.
    Jaworski, Aleksander
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK), Physical Chemistry.
    Stevensson, Baltzar
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK), Physical Chemistry.
    Grins, Jekabs
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK), Inorganic and Structural Chemistry.
    Eden, Mattias
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK), Physical Chemistry.
    Properties and Structures of RE2O3-Al2O3-SiO2 (RE=Y, Lu) Glasses Probed by Molecular Dynamics Simulations and Solid-State NMR: The Roles of Aluminum and Rare-Earth Ions for Dictating the Microhardness2012In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 116, no 34, p. 18394-18406Article in journal (Refereed)
    Abstract [en]

    By combining molecular dynamics (MD) simulations with Si-29 and Al-27 magic-angle spinning nuclear magnetic resonance (NMR) spectroscopy, we present a comprehensive structural report on rare-earth (RE) aluminosilicate (AS) glasses of the RE2O3-Al2O3-SiO2 (RE = Y, Lu) systems, where the latter is studied for the first time. The structural variations stemming from changes in the glass composition within each RE system as well as the effects of the increased cation field-strength (CFS) of Lu3+ relative to Y3+-are explored and correlated to measured physical properties, such as density, molar volume, glass transition temperature, and Vickers hardness (H-V). Si-29 NMR reveals a pronounced network ordering for an increase in either the RE or Al content of the glass. Al mainly assumes tetrahedral coordination, but significant AlO5 and AlO6 populations are present in all structures, with elevated amounts in the Lu-bearing glasses compared to their Y analogues. The MD-derived oxygen speciation comprises up to 3% of free O2- ions, as well as non-negligible amounts (4-19%) of O-[3] coordinations (oxygen triclusters). While the SiO4 groups mainly accommodate the nonbridging oxygen ions, a significant fraction thereof is located at the AlO4 tetrahedra, in contrast to the scenario of analogous alkali- and alkaline-earth metal-based AS glasses. The average coordination numbers (CNs) of Al and RE progressively increase for decreasing Si content of the glass, with the average CN of the RE3+ ions depending linearly on both the amount of Si and the fraction of AlO5 groups in the structure. The Vickers hardness correlates strongly with the average CN of Al, in turn dictated by the CFS and content of the RE3+ ions. This is to our knowledge the first structural rationalization of the well-known compositional dependence of H-V in RE bearing AS glasses.

  • 27. Janakiraman, N
    et al.
    Hoche, T
    Grins, J
    Stockholm University.
    Esmaeilzadeh, S
    Stockholm University.
    Synthesis and phase evolution of Mg-Si-C-N ceramics prepared by pyrolysis of magnesium-filled poly(ureamethylvinyl)silazane precursor2006In: Journal of Materials Chemistry, Vol. 16, p. 3844-3853Article in journal (Refereed)
  • 28. Keshavarz, Samara
    et al.
    Kontos, Sofia
    Wardecki, Dariusz
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). Chalmers University of Technology, Sweden; University of Warsaw, Poland.
    Kvashnin, Yaroslav O.
    Pereiro, Manuel
    Panda, Swarup K.
    Sanyal, Biplab
    Eriksson, Olle
    Grins, Jekabs
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Svensson, Gunnar
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Gunnarsson, Klas
    Svedlindh, Peter
    Magnetic properties of Ruddlesden-Popper phases Sr3-&: A combined experimental and theoretical investigation2018In: Physical review materials, ISSN 2475-9953, Vol. 2, no 4, article id 044005Article in journal (Refereed)
    Abstract [en]

    We present a comprehensive study of the magnetic properties of Sr3-xYx(Fe1.25Ni0.75)O-7(-delta )(0 <= x <= 0.75). Experimentally, the magnetic properties are investigated using superconducting quantum interference device (SQUID) magnetometry and neutron powder diffraction (NPD). This is complemented by a theoretical study based on density functional theory as well as the Heisenberg exchange parameters. Experimental results show an increase in the Ned temperature (T-N) with an increase of Y concentrations and O occupancy. The NPD data reveal that all samples are antiferromagnetically ordered at low temperatures, which has been confirmed by our theoretical simulations for the selected samples. Our first-principles calculations suggest that the three-dimensional magnetic order is stabilized due to finite interlayer exchange couplings. The latter give rise to finite interlayer spin-spin correlations, which disappear above T-N.

  • 29.
    Kranak, Verina F.
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Benson, Daryn E.
    Wollmann, Lukas
    Mesgar, Milad
    Shafeie, Samrand
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Grins, Jekabs
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Häussermann, Ulrich
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Hydrogenous Zintl Phase Ba3Si4Hx (x=1-2): Transforming Si-4 Butterfly Anions into Tetrahedral Moieties2015In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 54, no 3, p. 756-764Article in journal (Refereed)
    Abstract [en]

    The hydride Ba3Si4Hx (x = 1-2) was prepared by sintering the Zintl phase Ba3Si4, which contains Si-4(6-) butterfly-shaped polyanions, in a hydrogen atmosphere at pressures of 10-20 bar and temperatures of around 300 degrees C. Initial structural analysis using powder neutron and X-ray diffraction data suggested that Ba3Si4Hx adopts the Ba3Ge4C2 type [space group I4/mcm (No. 140), a approximate to 8.44 angstrom, c approximate to 11.95 angstrom, Z = 8] where Ba atoms form a three-dimensional array of corner-condensed octahedra, which are centered by H atoms. Tetrahedron-shaped Si-4 polyanions complete a perovskite-like arrangement. Thus, hydride formation is accompanied by oxidation of the butterfly polyanion, but the model with the composition Ba3Si4H is not charge-balanced. First-principles computations revealed an alternative structural scenario for Ba3Si4Hx, which is based on filling pyramidal Ba-5 interstices in Ba3Si4. The limiting composition is x = 2 [space group P4(2)/mmm (No. 136), a approximate to 8.4066 angstrom, c approximate to 12.9186 angstrom, Z = 8], and for x > 1, Si atoms also adopt tetrahedron-shaped polyanions. Transmission electron microscopy investigations showed that Ba3Si4Hx is heavily disordered in the c direction. Most plausible is to assume that Ba3Si4Hx has a variable H content (x = 1-2) and corresponds to a random intergrowth of P- and I-type structure blocks. In either form, Ba3Si4Hx is classified as an interstitial hydride. Polyanionic hydrides in which H is covalently attached to Si remain elusive.

  • 30. Kravchenko, Ekaterina
    et al.
    Khalyavin, Dmitry
    Zakharchuk, Kiryl
    Grins, Jekabs
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Svensson, Gunnar
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Pankov, Vladimir
    Yaremchenko, Aleksey
    High-temperature characterization of oxygen-eficient K2NiF4-type Nd2-xSrxNiO4-delta O4-delta (x=1.0-1.6) for potential SOFC/SOEC applications2015In: Journal of Materials Chemistry A, ISSN 2050-7488, Vol. 3, no 47, p. 23852-23863Article in journal (Refereed)
    Abstract [en]

    Previously unexplored oxygen-deficient RuddLesden-Popper Nd2-xSrxNiO4-delta (x = 1.0-1.6) nickelates were evaluated for potential use as oxygen electrode materials for solid oxide fuel and electrolysis ceRs, with emphasis on structural stability, oxygen nonstoichiometry, dimensional changes, and electrical properties. Nd2-xSrxNiO4-delta ceramics possess the K2NiF4-type tetragonal structure under oxidizing conditions at 25-1000 degrees C. Acceptor-type substitution by strontium is compensated by the generation of eLectron-hoLes and oxygen vacancies. Oxygen deficiency increases with temperature and strontium doping reaching -1/8 of oxygen sites for x = 1.6 at 1000 degrees C in air. Strongly anisotropic expansion of the tetragonal Lattice on heating correlated with oxygen nonstoichiometry changes results in an anomalous dilatometric behavior of Nd2-xSrxNiO4-delta ceramics under oxidizing conditions. Moderate thermal expansion coefficients, (11-14) x 10(-6) K-1, ensure however thermomechanical compatibility with common solid electrolytes. Reduction in inert atmosphere induces oxygen vacancy ordering accompanied by a contraction of the Lattice and a decrease of its symmetry to orthorhombic. Nd2-xSrxNiO4-delta ceramics exhibit a p-type metallic-Like electrical conductivity at 500-1000 degrees C under oxidizing conditions, with the highest conductivity (290 S cm(-1) at 900 degrees C in air) observed for x = 1.2. The high Lev& of oxygen deficiency in Sr-rich Nd2-xSrxNiO4 impLies enhanced mixed ionic-electronic transport favorable for electrode applications.

  • 31. Kravchenko, Ekaterina
    et al.
    Zakharchuk, Kiryl
    Viskup, Alexander
    Grins, Jekabs
    Stockholm University, Faculty of Science, Department of Meteorology .
    Svensson, Gunnar
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Pankov, Vladimir
    Yaremchenko, Aleksey
    Impact of Oxygen Deficiency on the Electrochemical Performance of K2NiF4-Type (La1-xSrx)(2)NiO4-delta Oxygen Electrodes2017In: ChemSusChem, ISSN 1864-5631, E-ISSN 1864-564X, Vol. 10, no 3, p. 600-611Article in journal (Refereed)
    Abstract [en]

    Perovskite-related (La1-xSrx)(2)NiO4-delta (x= 0.5-0.8) phases were explored for possible use as oxygen electrodes in solid electrolyte cells with a main focus on the effect of oxygen deficiency on the electrocatalytic activity. (La1-xSrx)(2)NiO4-d solid solutions were demonstrated to preserve the K2NiF4-type tetragonal structure under oxidizing conditions. Acceptor-type substitution by Sr is compensated by the formation of oxygen vacancies and electron holes and progressively increases high-temperature oxygen nonstoichiometry, which reaches as high as d= 0.40 for x= 0.8 at 950 degrees C in air. The electrical conductivity of (La1-xSrx)(2)NiO4-d ceramics at 500-1000 degrees C and p(O-2) >= 10(-3) atm is p-type metallic-like. The highest conductivity, 300 Scm(-1) at 800 degrees C in air, is observed for x= 0.6. The average thermal expansion coefficients, (14.0-15.4) x 10(-6) K-1 at 25900 degrees C in air, are sufficiently low to ensure the thermomechanical compatibility with common solid electrolytes. The polarization resistance of porous (La1-xSrx)(2)NiO4-d electrodes applied on a Ce0.9Gd0.1O2-delta solid electrolyte decreases with increasing Sr concentration in correlation with the concentration of oxygen vacancies in the nickelate lattice and the anticipated level of mixed ionic-electronic conduction. However, this is accompanied by increasing reactivity between the cell components and necessitates the microstructural optimization of the electrode materials to reduce the electrode fabrication temperature.

  • 32.
    Leonova, Ekaterina
    et al.
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Grins, Jekabs
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Shariatgorji, Mohammadreza
    Stockholm University, Faculty of Science, Department of Analytical Chemistry.
    Ilag, Leopold L.
    Stockholm University, Faculty of Science, Department of Analytical Chemistry.
    Eden, Mattias
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Solid-state NMR investigations of Si-29 and N-15 enriched silicon nitride2009In: Solid State Nuclear Magnetic Resonance, ISSN 0926-2040, E-ISSN 1527-3326, Vol. 36, no 1, p. 11-18Article in journal (Refereed)
  • 33.
    Leonova, Ekaterina
    et al.
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Hakeem, Abbas S.
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Jansson, Kjell
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Stevensson, Baltzar
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Shen, Zhijian
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Grins, Jekabs
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Esmaeilzadeh, Saeid
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Edén, Mattias
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Nitrogenrich La-Si-Al-O-N oxynitride glass structures probed by solid state NMR2008In: Journal of Non-Crystalline Solids, ISSN 0022-3093, E-ISSN 1873-4812, Vol. 354, no 1, p. 49-60Article in journal (Refereed)
    Abstract [en]

    We investigate the local structures of oxynitride La–Si–(Al)–O–N glasses by 29Si and 27Al magic-angle spinning (MAS) solid state Nuclear Magnetic Resonance (NMR). The glasses studied span an unprecedented range of compositions, up to >50 at.% lanthanum and nitrogen out of the cations and anions, respectively, and achievable through a recently introduced glass preparation route. Transmission as well as scanning electron microscopy verified homogeneous samples over length-scales down to 20 nm. As the nitrogen content of the glasses increased, 29Si NMR evidenced a progressive formation of Si–N bonds, with SiO2N2 tetrahedra dominating in the nitrogen-rich glass networks. In the oxygen-rich end of the series, aluminum is predominantly present in tetrahedral coordination as AlO4, whereas the glasses with highest nitrogen contents have a major fraction of AlO3N structural units. Trends in isotropic 29Si and 27Al chemical shifts and 27Al quadrupolar couplings are compared with results of La–Si–Al–O glasses and are discussed in relation to the glass compositions and their proposed structures.

  • 34.
    Nedumkandathil, Reji
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Benson, Daryn E.
    Grins, Jekabs
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Spektor, Kristina
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Häussermann, Ulrich
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    The 3R polymorph of CaSi22015In: Journal of Solid State Chemistry, ISSN 0022-4596, E-ISSN 1095-726X, Vol. 222, p. 18-24Article in journal (Refereed)
    Abstract [en]

    The Zintl phase CaSi2 commonly occurs in the 6R structure where puckered hexagon layers of Si atoms are stacked in an AA'BB'CC' fashion. In this study we show that sintering of CaSi2 in a hydrogen atmosphere (30 bar) at temperatures between 200 and 700 degrees C transforms 6R-CaSi2 quantitatively into 3R-CaSi2. In the 3R polymorph (space group R-3m (no. 166), a=3.8284(1), c=15.8966(4), Z=3) puckered hexagon layers are stacked in an ABC fashion. The volume per formula unit is about 3% larger compared to 6R-CaSi2. First principles density functional calculations reveal that 6R and 3R-CaSi2 are energetically degenerate at zero Kelvin. With increasing temperature 6R-CaSi2 stabilizes over 3R because of its higher entropy. This suggests that 3R-CaSi2 should revert to 6R at elevated temperatures, which however is not observed up to 800 degrees C. 3R-CaSi2 may be stabilized by small amounts of incorporated hydrogen and/or defects.

  • 35.
    Nedumkandathil, Reji
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Jaworski, Aleksander
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Fischer, Andreas
    Österberg, Carin
    Lin, Yuan-Chih
    Karlsson, Maths
    Grins, Jekabs
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Pell, Andrew J.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Edén, Mattias
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Häussermann, Ulrich
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Investigation of the Order–Disorder Rotator Phase Transition in KSiH3 and RbSiH32017In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 121, no 9, p. 5241-5252Article in journal (Refereed)
    Abstract [en]

    The β–α (order–disorder) transition in the silanides ASiH3 (A = K, Rb) was investigated by multiple techniques, including neutron powder diffraction (NPD, on the corresponding deuterides), Raman spectroscopy, heat capacity (Cp), solid-state 2H NMR spectroscopy, and quasi-elastic neutron scattering (QENS). The crystal structure of α-ASiH3 corresponds to a NaCl-type arrangement of alkali metal ions and randomly oriented, pyramidal, SiH3 moieties. At temperatures below 200 K ASiH3 exist as hydrogen-ordered (β) forms. Upon heating the transition occurs at 279(3) and 300(3) K for RbSiH3 and KSiH3, respectively. The transition is accompanied by a large molar volume increase of about 14%. The Cp(T) behavior is characteristic of a rotator phase transition by increasing anomalously above 120 K and displaying a discontinuous drop at the transition temperature. Pronounced anharmonicity above 200 K, mirroring the breakdown of constraints on SiH3 rotation, is also seen in the evolution of atomic displacement parameters and the broadening and eventual disappearance of libration modes in the Raman spectra. In α-ASiH3, the SiH3 anions undergo rotational diffusion with average relaxation times of 0.2–0.3 ps between successive H jumps. The first-order reconstructive phase transition is characterized by a large hysteresis (20–40 K). 2H NMR revealed that the α-form can coexist, presumably as 2–4 nm (sub-Bragg) sized domains, with the β-phase below the phase transition temperatures established from Cp measurements. The reorientational mobility of H atoms in undercooled α-phase is reduced, with relaxation times on the order of picoseconds. The occurrence of rotator phases α-ASiH3 near room temperature and the presence of dynamical disorder even in the low-temperature β-phases imply that SiH3 ions are only weakly coordinated in an environment of A+ cations. The orientational flexibility of SiH3 can be attributed to the simultaneous presence of a lone pair and (weakly) hydridic hydrogen ligands, leading to an ambidentate coordination behavior toward metal cations.

  • 36.
    Nedumkandathil, Reji
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Jaworski, Aleksander
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Grins, Jekabs
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Bernin, Diana
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Karlsson, Maths
    Österberg, Carin
    Neagu, Alexandra
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Tai, Cheuk-Wai
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Pell, Andrew J.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Häussermann, Ulrich
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Hydride Reduction of BaTiO3 – Oxyhydride vs O-Vacancy FormationManuscript (preprint) (Other academic)
    Abstract [en]

    We investigated the hydride reduction of tetragonal BaTiO3 using the metal hydrides CaH2, NaH, MgH2, NaBH4 and NaAlH4. The reactions employed molar BaTiO3:H ratios of up to 1.8 and temperatures near 600 °C. The air stable reduced products were characterized by powder X-ray diffraction (PXRD), transmission electron microscopy, thermogravimetric analysis (TGA) and solid-state 1H NMR spectroscopy. PXRD showed the formation of cubic products - indicative of the formation of BaTiO3-xHx - except for NaH. Lattice parameters were in a range between 4.005 Å (for NaBH4 reduces samples) and 4.033 Å (for MgH2 reduced samples). With increasing BaTiO3:H ratio, CaH2, NaAlH4 and MgH2 reduced samples were afforded as two-phase mixtures. TGA in air flow showed significant weight increase of up to 3.5 % for reduced BaTiO3, suggesting that metal hydride reduction yielded oxyhydrides BaTiO3-xHx with x values larger 0.5. 1H NMR, however, revealed rather low concentrations of H, and, thus a simultaneous presence of O vacancies in reduced BaTiO3. It has to be concluded that hydride reduction of BaTiO3 yields complex disordered materials BaTiO3-xHy(x-y) with x up to 0.6, y in a range 0.05 – 0.2 and (x-y) > y, rather than homogeneous solid solutions BaTiO3Hx. Resonances of (hydridic) H substituting O in the cubic perovskite structure appear in the -2 to -60 ppm spectral region. The large range of chemical shifts and breadth of the signals signifies the structural disorder in BaTiO3-xHy(x-y). Sintering of BaTiO3-xHy(x-y) in a gaseous H2 atmosphere resulted in more ordered materials as indicated by considerably sharper 1H resonances.

  • 37.
    Nilsson, Mattias
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Grins, Jekabs
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Käll, Per-Olov
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Svensson, Gunnar
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Synthesis, structural characterisation and magnetic properties of Gd14W4O33-xNy(0<=x<=17+/-2, 0<=y<=9+/-2), a new fluorite-related oxynitride1996In: Journal of Alloys and Compounds, ISSN 0925-8388, E-ISSN 1873-4669, Vol. 240, no 1-2, p. 60-69Article in journal (Refereed)
    Abstract [en]

    A series of crystalline Gd-W oxides, with Gd:W ratios spanning the values 0.1-3.5, has been prepared and treated with a flow of NH3(g) in the temperature range 700-1100 degrees C. Besides the previously reported formation of GdWO3N and Gd2WO3N2, the following new results were obtained: (i) cubic Gd0.1WO3 upon ammonolysis forms an (oxy)nitride Gd0.1W(O,N)(y) with an f.c.c. lattice; (ii) the previously described Gd2WO3N2 exhibits a solid solubility range Gd3-xW1+x(O,N)(y) with, approximately, 0 less than or equal to x less than or equal to 1; (iii) ammonolysis of Gd14W4O33 yields an oxynitride, the composition of which varies with the synthesis temperature according to Gd14W4O33-xNy(O less than or equal to x less than or equal to 17+/-2, 0 less than or equal to y less than or equal to 9+/-2). All strong diffraction lines, including those of the pure oxide (x = y = 0), can be indexed with a body-centred monoclinic unit cell derived from that of fluorite. For Gd14W4O33 the cell 3 parameters are a = 5.3592(11), b = 3.7295(7), c = 3.8636(8) Angstrom, beta = 92.170(2)degrees and V = 77.17 Angstrom(3). However, strong superstructure reflections in the electron diffraction patterns indicate that the true unit cell is considerably larger. A partial structure determination of Gd14W4O33-xNy has been carried out by the Rietveld method. Magnetic susceptibility measurements in the temperature interval 15-300 K show a Curie-Weiss law behaviour for Gd14W4O33-xNy, with mu(eff) = 8.08+/-0.06 Bohr magntons per Gd3+ and theta = -12.4+/-1.1 K for all compositions.

  • 38.
    Ojwang, Dickson
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Grins, Jekabs
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Svensson, Gunnar
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    The adsorption kinetics of CO2 on copper hexacyanoferrate studied by thermogravimetric analysisManuscript (preprint) (Other academic)
    Abstract [en]

    The CO2 adsorption and CO2 adsorption kinetics were evaluated by thermogravimetry on two Prussian blue analogues, K2x/3CuII[FeIIx FeIII1-x(CN)6]2/3, with nominally K-free x = 0.0 and K-rich x = 1.0. Differential isosteric heats of adsorption were determined from adsorption isotherms using the Clausius-Clapeyron equation and integral values by differential scanning calorimetry. The average differential heats of CO2 adsorption are 28 kJ/mol for x = 0.0 and 33 kJ/mol for x = 1.0.  Both compositions show small maxima in differential heat at ~1 mmol/g.  The integral adsorption heats were determined to be 26 kJ/mol for both x = 0.0 and x = 1.0. The kinetic CO2 adsorption/desorption curves can be modeled by a double exponential function describing two parallel processes with different rate constants. The activation energies for CO2 adsorption on x = 0.0 were 6(1) kJ/mol for the faster component and 16(1) kJ/mol for the slower one, while the corresponding values for x = 1.0 were 9(1) kJ/mol and 7(1) kJ/mol, respectively. The maximum CO2 uptake for both compositions was found to be ~4.5 mmol/g, 19.8 wt %, at 1 bar and 273 K. The materials exhibited fast adsorption kinetics and stable cyclic performance at room temperature. The kinetics were slower for the samples with x = 1.0 than for x = 0.0 which may be attributed to interactions between CO2 molecules and K+ ions.   

  • 39.
    Ojwang, Dickson O.
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Grins, Jekabs
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Wardecki, Dariusz
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Valvo, Mario
    Renman, Viktor
    Häggström, Lennart
    Ericsson, Tore
    Gustafsson, Torbjörn
    Mahmoud, Abdelfattah
    Hermann, Raphael P.
    Svensson, Gunnar
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Structure Characterization and Properties of K-Containing Copper Hexacyanoferrate2016In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 55, no 12, p. 5924-5934Article in journal (Refereed)
    Abstract [en]

    Copper hexacyanoferrate, Cu-II[Fe-III(CN)(6)](2/3)center dot nH(2)O, was synthesized, and varied amounts of IC ions were inserted via reduction by K2S2O3 (aq). Ideally, the reaction can be written as Cu-II[Fe-III(CN)(6)](2/3)-nH(2)O + 2x/3K(+) + 2x/3e(-)K(+) <-> K-2x/3 Cu-II[Fe-x(II).Fe-1-x(II),(CN)(6)](2/3)-nH(2)O. Infrared, Raman, and Mossbauer spectroscopy studies show that Fe-II is continuously reduced to Fell with increasing x, accompanied by a decrease of the a-axis of the cubic Fn (3) over barm unit cell. Elemental analysis of K by inductively coupled plasma shows that the insertion only begins when a significant fraction similar to 10% of the Fe-III, has already been reduced. Thermogravimetric analysis shows a fast exchange of water with ambient atmosphere and a total weight loss of similar to 26 wt % upon heating to 180 degrees C, above which the structure starts to decompose. The crystal structures of Cu-III[Fe-III(CN)(6)](2/3)center dot nH(2)O and K2/3Cu[Fe(CN)(6)](2/3)center dot nH(2)O were refined using synchrotron X-ray powder diffraction data. In both, one-third of the Fe(CN)(6) groups are vacant, and the octahedron around Cull is completed by water molecules. In the two structures, difference Fourier maps reveal three additional zeolitic water sites (8c, 32f, and 48g) in the center of the cavities formed by the-Cu-N-C-Fe- framework. The K-containing compound shows an increased electron density at two of these sites (32f and 48g), indicating them to be the preferred positions for the K+ ions.

  • 40.
    Pahari, Bholanath
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Iftekhar, Shahriar
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Jaworski, Aleksander
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Okhotnikov, Kirill
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Jansson, Kjell
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Stevensson, Baltzar
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Grins, Jekabs
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Edén, Mattias
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Composition-property-structure correlations of scandium aluminosilicate glasses revealed by multinuclear 45Sc, 27Al and 29Si solid-state NMR2012In: Journal of The American Ceramic Society, ISSN 0002-7820, E-ISSN 1551-2916, Vol. 95, no 8, p. 2545-1553Article in journal (Refereed)
    Abstract [en]

    Many features of aluminosilicate glasses incorporating a rare-earth (RE) ion are dictated by its mass and cation field strength (CFS). ScAlSiO glasses are interesting because Sc3+ exhibits the highest CFS but the lowest mass of all RE3+ ions. We explore relationships between the glass composition and several physical properties, such as density, glass-transition temperature (Tg), Vickers hardness, and refractive index, over the glass forming region of the ternary Sc2O3Al2O3SiO2 system. The glasses exhibit uniform and unexpectedly low Tg-values (similar to 875 degrees C), but a high microhardness (approximate to 9.3 GPa) that correlates with the Sc2O3 content. 29Si magic-angle spinning (MAS) nuclear magnetic resonance (NMR) spectroscopy shows enhanced deshielding and a minor glass-network ordering as either the Al or Sc content of the glass increases. 27Al MAS NMR reveals that besides the expected AlO4 tetrahedra, substantial amounts of AlO5 (31%35%) and AlO6 (approximate to 5%) polyhedra are present in all ScAlSiO glass structures. 45Sc isotropic chemical shifts (similar to 92 ppm) derived from MAS and 3QMAS (triple-quantum MAS) NMR experiments are consistent with ScO6 environments.

  • 41. Pilet, G
    et al.
    Grins, J
    Stockholm University.
    Edén, M
    Stockholm University.
    Esmaeilzadeh, S
    Stockholm University.
    La17Si9Al4N32-xOx (x <= 1): A nitridoaluminosilicate with isolated Si/Al-N/O clusters2006In: European Journal of Inorganic Chemistry, no 3627-3633Article in journal (Refereed)
  • 42. Ren, Tie-zhen
    et al.
    Christensen, Kirsten Elvira
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Grins, Jekabs
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK), Inorganic and Structural Chemistry.
    Jansson, Kjell
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK), Inorganic and Structural Chemistry.
    Shi, Lei
    Edén, Mattias
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK), Physical Chemistry.
    Zou, Xiaodong
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK), Inorganic and Structural Chemistry.
    SU-57 – An aluminosilicogermanate with a DFT topology and variable compositions2009In: Microporous and Mesoporous Materials, ISSN 1387-1811, E-ISSN 1873-3093, Vol. 117, no 1-2, p. 285-291Article in journal (Refereed)
    Abstract [en]

    An aluminosilicogermanate with a DFT zeotype framework (denoted as SU-57) was synthesized for the first time by ethanol-assisted hydrothermal synthesis at 160 and 170 °C. The compound was characterized by single crystal and powder X-ray diffraction, scanning and transmission electron microscopy, energy dispersive spectroscopy (EDS), thermogravimetry (TG) and solid state nuclear magnetic resonance (NMR) spectroscopy. SU-57 crystallizes in space group P42/n with estimated a ≈ 10.38–10.46 Å, c ≈ 8.88–8.91 Å, V ≈ 957–975 Å3. It has variable Al–Si–Ge composition with an approximate formula |C2H10N2| [Al(SixGe1−x)O4]2 (x ≈ 0.3–0.9), which results in a super-structure originated from different cation occupancies of the two unique tetrahedral (T) sites. Single crystal X-ray structure refinements, together with results from X-ray powder diffraction (XRPD) and EDS analysis, showed that (i) the AlO4 and (Si, Ge)O4 tetrahedra are only partially ordered over the DFT framework and do not follow a strict alternating manner. (ii) Al resides predominantly on one T site and Si and Ge predominantly on the other. (iii) The Al cation concentration (Al/(Al + Si + Ge)) is nearly constant and slightly less than 50 at%, while the Si and Ge cation concentrations vary over a large range. (iv) Al and Ge occupy both T sites. The cation disorder was confirmed by 27Al and 29Si solid state NMR. TG analysis and in situ XRPD showed that SU-57 was stable up to 375 °C in N2 atmosphere.

  • 43.
    Samain, Louise
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Amshoff, Philipp
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Biendicho, Jordi J.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). STFC Rutherford Appleton Laboratory, England.
    Tietz, Frank
    Mahmoud, Abdelfattah
    Hermann, Raphael P.
    Istomin, Sergey Ya.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). Lomonosov Moscow State University, Russia.
    Grins, Jekabs
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Svensson, Gunnar
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Crystal structure and high-temperature properties of the Ruddlesden-Popper phases Sr3-xYx(Fe1.25Ni0.75)O7-delta (0 <= x <= 0.75)2015In: Journal of Solid State Chemistry, ISSN 0022-4596, E-ISSN 1095-726X, Vol. 227, p. 45-54Article in journal (Refereed)
    Abstract [en]

    Ruddlesden-Popper n=2 member phases Sr3-xYxFe1.25Ni0.75O7-delta, 0 <= x <= 0.75, have been investigated by X-ray and neutron powder diffraction, thermogravimetry and Mossbauer spectroscopy. Both samples as-prepared at 1300 degrees C under N-2(g) flow and samples subsequently air-annealed at 900 degrees C were studied. The as-prepared x=0.75 phase is highly oxygen deficient with delta=1, the O1 atom site being vacant, and the Fe3+/Ni2+ ions having a square pyramidal coordination. For as-prepared phases with lower x values, the Mossbauer spectral data are in good agreement with the presence of both 5- and 4-coordinated Fe3+ ions, implying in addition a partial occupancy of the O3 atom sites that form the basal plane of the square pyramid. The air-annealed x=0.75 sample has a delta value of 0.61(1) and the structure has Fe/Ni ions in both square pyramids and octahedra. Mossbauer spectroscopy shows the phase to contain only Fe3+, implying that all Ni is present as Ni3+. Air-annealed phases with lower x values are found to contain both Fe3+ and Fe4+. For both the as-prepared and the air-annealed samples, the Y3+ cations are found to be mainly located in the perovskite block. The high-temperature thermal expansion of as-prepared and air-annealed x=0.75 phases were investigated by high-temperature X-ray diffraction and dilatometry and the linear thermal expansion coefficient determined to be 14.4 ppm K-1. Electrical conductivity measurements showed that the air-annealed samples have higher conductivity than the as-prepared ones.

  • 44. Sellappan, Pathikumar
    et al.
    Sharafat, Ali
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK), Inorganic and Structural Chemistry.
    Keryvin, Vincent
    Houizot, Patrick
    Rouxel, Tanguy
    Grins, Jekabs
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK), Inorganic and Structural Chemistry.
    Esmaeilzadeh, Saeid
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK), Inorganic and Structural Chemistry.
    Elastic properties and surface damage resistance of nitrogen-rich (Ca,Sr)-Si-O-N glasses2010In: Journal of Non-Crystalline Solids, ISSN 0022-3093, E-ISSN 1873-4812, Vol. 356, no 41-42, p. 2120-2126Article in journal (Refereed)
    Abstract [en]

    Ca and Sr-based oxynitride glasses with very high nitrogen content have been synthesized using metal hydrides as primary precursors. Values of Young's modulus, shear modulus, bulk modulus and Poisson's ratio were determined by means of ultrasonic echography. Vickers micro-indentation has been used to characterize hardness and indentation fracture toughness behaviour. Elastic moduli were found to increase linearly with nitrogen content, with the highest value of Young's modulus at 135 GPa, for a Ca-glass with 58 e/o of nitrogen. The Sr-glasses exhibit lower elastic moduli than Ca glasses. Poisson's ratio, hardness, indentation fracture toughness, crack initiation load and surface damage resistance were found to increase with increasing nitrogen content for both glass series.

  • 45. Shafeie, S.
    et al.
    Dreyer, B.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Awater, R. H. P.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Golod, Taras
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Grins, Jekabs
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Biendicho, J. J.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Istomin, S. Ya.
    Svensson, Gunnar
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Crystal structure, thermal expansion and high-temperature electrical conductivity of A-site deficient La2-zCo1+y(MgxNb1-x)(1-y)O-6 double perovskites2015In: Journal of Solid State Chemistry, ISSN 0022-4596, E-ISSN 1095-726X, Vol. 229, p. 243-251Article in journal (Refereed)
    Abstract [en]

    New La-deficient double perovskites with P2(1)/n symmetry, La-similar to 1.90(Co1-x2+Mgx2+)(Co1/33+Nb2/35+)O-6 with x=0, 0.13 and 0.33, and La-2(Co1/22+Mg1/22+) (Co1/23+Nb1/25+)O-6 were prepared by solid state reaction at 1450 degrees C. Their crystal structures were refined using time-of-flight neutron powder diffraction data. Our results show that certain cations such as Nb5+, with very strong B-O bonds in the perovskite structure, can induce A-site vacancies in double perovskites. Upon heating in N-2 gas atmosphere at 1200 degrees C similar to 1% O atom vacancies are formed together with a partial reduction of the Co3+ content. The average thermal expansion coefficient between 25 and 900 degrees C of La-1.90(Co2/32+Mg1/32+)(Co1/33+Nb2/35+)O-6 was determined to be 17.4 ppm K-1. Four-point electronic conductivity measurements showed that the compounds are semiconductors, with conductivities varying between 3.7.10(-2) and 7.7.10(-2) S cm(-1) at 600 degrees C and activation energies between 0.77 and 0.81 eV. Partial replacement of La3+ with Sr2+ does not lead to any increase of conductivity, while replacement of Mg2+ with Cu2+ in La1.9CoCu1/3Nb2/3O6 and La1.8CoCu1/2Nb1/2O6 leads to similar to 100 times larger conductivities at 600 degrees C, 0.35 and 1.0 S cm(-1), respectively, and lower activation energies, 0.57 and 0.73 eV, respectively.

  • 46.
    Shafeie, Samrand
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Grins, Jekabs
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Istomin, S. Y.
    Karvonen, L.
    Chen, S. A.
    Chen, T. H.
    Chen, J. M.
    Weidenkaff, A.
    Karppinen, M.
    Sirtl, T.
    Svensson, Gunnar
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Phase formation, crystal structures and magnetic properties of perovskite-type phases in the system La2Co1+z(MgxTi1-x)1-zO62011In: Journal of Solid State Chemistry, ISSN 0022-4596, E-ISSN 1095-726X, Vol. 184, no 1, p. 177-190Article in journal (Refereed)
    Abstract [en]

    Perovskite-type cobaltates in the system La(2)Co(1+z) (Mg(x)Ti(1-x))(1-z)O(6) were studied for z=0 <= x <= 0.6 and 0 <= x <= 0.9, using X-ray and neutron powder diffraction, electron diffraction (ED), magnetic susceptibility measurements and X-ray absorption near-edge structure (XANES) spectroscopy. The samples were synthesised using the citrate route in air at 1350 degrees C. The space group symmetry of the structure changes from P2(1)/n via Pbnm to R (3) over barc with both increasing Mg content and increasing Co content. The La(2)Co(Mg(x)Ti(1-x))O(6) (z=0) compounds show anti-ferromagnetic couplings of the magnetic moments for the Co below 15 K for x=0, 0.1 and 0.2. XANES spectra show for the compositions 0 <= x <= 0.5 a linear decrease in the L(3)/(L(3)+ L(2))Co-L(2.3) edge branching ratio with x, in agreement with a decrease of the average Co ion spin-state, from a high-spin to a lower-spin-state, with decreasing nominal Co(2+) ion content.

  • 47.
    Shafeie, Samrand
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Grins, Jekabs
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Istomin, S. Ya
    Gippius, A. A.
    Karvonen, L.
    Populoh, S.
    Weidenkaff, A.
    Koehler, J.
    Svensson, Gunnar
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Tracking of high-temperature thermal expansion and transport properties vs. oxidation state of cobalt between +2 and +3 in the La2Co1+z(Ti1-xMgx)(1-z)O-6-system2012In: Journal of Materials Chemistry, ISSN 0959-9428, E-ISSN 1364-5501, Vol. 22, no 32, p. 16269-16276Article in journal (Refereed)
    Abstract [en]

    The high-temperature thermal expansion and electronic transport properties of the B-site substituted LaCoO3 with both variable oxidation state of cobalt between +2 and +3 (La2Co(Ti1-xMgx)O-6, 0 <= x <= 0.5) and variable Co3+-content relative to the other B-cations (La2Co1+z(Ti0.5Mg0.5)(1-z)O-6, 0.2 <= z <= 0.6) have been investigated. Based on the temperature dependence of the thermal expansion, electronic transport properties and Seebeck coefficient, three different groups of compositions according to their symmetries can be allocated. It was found that the thermal expansion coefficients (TECs) of the studied compounds are mainly dependent on the proportion of Co2+/Co3+. For La2Co(Ti1-xMgx)O-6, the TEC increases from similar to 9 (x = 0) to similar to 19 ppm K-1 (x = 0.5) with an increase of the oxidation state of cobalt from +2 to +3, respectively. The TECs of La2Co1+z(Ti0.5Mg0.5)(1-z)O-6, z = 0.2-0.6 with Co3+-only, remain constant at similar to 21 ppm K-1 independent of the cobalt content. Thermoelectric measurements of the system indicate that all samples in the system, except La2Co1.6(Ti0.5Mg0.5)(0.4)O-6, are p-type conductors over the whole temperature range, 300 < T < 1175 K. The conductivities were found to increase with an increase of both Co3+ and total cobalt content and are described with a small polaron hopping model. Due to an insignificant number of oxygen vacancies of La2Co1+z(Ti1-xMgx)(1-z)O-6 samples prepared in air at elevated temperatures, the investigated system is proposed as an excellent model system for the investigation of the influence of the Co oxidation state and stoichiometry on different properties in perovskite cobalt oxides.

  • 48.
    Sharafat, Ali
    et al.
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Berastegui, Pedro
    Esmaeilzadeh, Saeid
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Eriksson, Lars
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Grins, Jekabs
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    A cubic calcium oxynitrido-silicate, Ca2.88Si2N1.77O4.23Article in journal (Refereed)
  • 49. Sharafat, Ali
    et al.
    Berastegui, Pedro
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Esmaeilzadeh, Saeid
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK), Inorganic and Structural Chemistry.
    Eriksson, Lars
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Grins, Jekabs
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    A cubic calcium oxynitrido-silicate, Ca(2.89)Si(2)N(1.76)O(4.24)2011In: Acta Crystallographica Section E: Structure Reports Online, ISSN 1600-5368, E-ISSN 1600-5368, Vol. 67, no 11, p. i66-+Article in journal (Refereed)
    Abstract [en]

    The title compound, tricalcium oxynitride silicate, with composition Ca(3-x)Si(2)N(2-2x)O(4+2x) (x similar or equal to 0.12), is a perovskite-related calcium oxynitrido silicate containing isolated oxynitrido silicate 12-rings. The N atoms are statistically disordered with O atoms (occupancy ratio N:O = 0.88:0.12) and occupy the bridging positions in the 12 ring oxynitrido silicate anion, while the remaining O atoms are located at the terminal positions of the Si(O,N)(4) tetrahedra. The majority of the Ca(2+) cations fill the channels along [100] in the packing of the 12-ring anions. The rest of these cations are located at several positions, with partial occupancy, in channels along the body diagonals.

  • 50.
    Sharafat, Ali
    et al.
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Forslund, Bertil
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Jekabs, Grins
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Esmaeilzadeh, Saeid
    Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
    Formation and properties of nitrogen-rich strontium silicon oxynitride glasses2009In: Journal of Materials Science, ISSN 0022-2461, E-ISSN 1573-4803, Vol. 44, no 2, p. 664-670Article in journal (Refereed)
    Abstract [en]

    Glass formation in the system Sr–Si–O–N was investigated and properties of obtained glasses evaluated. The glass-forming region was determined for glasses prepared by melting mixtures of Sr metal, SiO2 and Si3N4 powders in Nb crucibles at 1600–1750 °C in nitrogen atmosphere using a radio frequency furnace. The glasses were found to be homogenous, translucent gray to opaque black, and to contain high contents of N (up to 45 e/o) and Sr (up to 36 e/o). The glass transition temperature (790–973 °C), density (2.99–4.07 g/cm3), microhardness (8.10–10.50 GPa), and refractive index (1.65–1.93) are strongly correlated with the amounts of Sr and N. The properties are compared with findings in other oxynitride silicate glass systems.

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