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  • 1. Carmona, Francisco J.
    et al.
    Maldonado, Carmen R.
    Ikemura, Shuya
    Romao, Carlos C.
    Huang, Zhehao
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Xu, Hongyi
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Zou, Xiaodong
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Kitagawa, Susumu
    Furukawa, Shuhei
    Barea, Elisa
    Coordination Modulation Method To Prepare New Metal-Organic Framework-Based CO-Releasing Materials2018In: ACS Applied Materials and Interfaces, ISSN 1944-8244, E-ISSN 1944-8252, Vol. 10, no 37, p. 31158-31167Article in journal (Refereed)
    Abstract [en]

    Aluminum-based metal organic frameworks (MOFs), [Al(OH)(SDC)](n), (H2SDC: 4,4'-stilbenedicarboxylic acid), also known as CYCU-3, were prepared by means of the coordination modulation method to produce materials with different crystal size and morphology. In particular, we screened several reagent concentrations (20-60 mM) and modulator/ligand ratios (0-50), leading to 20 CYCU x_y materials (x: reagent concentration, y = modulator/ligand ratio) with different particle size and morphology. Noteworthy, the use of high modulator/ligand ratio gives rise to a new phase of CYCU-3 (CYCU-3' x_50 series), which was structurally analyzed. Afterward, to test the potential of these materials as CO-prodrug carriers, we selected three of them to adsorb the photo- and bioactive CO-releasing molecule (CORM) ALF794 [Mo(CNCMe2CO2H)(3)(CO)(3)] (CNCMe2CO2H = 2-isocyano-2-methyl propionic acid): (i) CYCU-3 20_0, particles in the nanometric range; (ii) CYCU-3 50_5, bar-type particles with heterogeneous size, and (iii) CYCU-3' 50_50, a new phase analogous to pristine CYCU-3. The corresponding hybrid materials were fully characterized, revealing that CYCU-3 20_0 with the smallest particle size was not stable under the drug loading conditions. Regarding the other two materials, similar ALF794 loadings were found (0.20 and 0.19 CORM/MOF molar ratios for ALF794@CYCU-3 50_5 and ALF794@CYCU-3' 50_50, respectively). In addition, these hybrid systems behave as CO-releasing materials (CORMAs), retaining the photoactive properties of the pristine CORM in both phosphate saline solution and solid state. Finally, the metal leaching studies in solution confirmed that ALF794@CYCU-3' 50_50 shows a good retention capacity toward the potentially toxic molybdenum fragments (7S% of retention after 72 h), which is the lowest value reported for a MOF-based CORMA to date.

  • 2.
    Inge, Andrew Kentaro
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). Christian-Albrechts-Universität zu Kiel, Germany.
    Köppen, Milan
    Su, Jie
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Feyand, Mark
    Xu, Hongyi
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Zou, Xiaodong
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    O'Keeffe, Michael
    Stock, Norbert
    Unprecedented Topological Complexity in a Metal-Organic Framework Constructed from Simple Building Units2016In: Journal of the American Chemical Society, ISSN 0002-7863, E-ISSN 1520-5126, Vol. 138, no 6, p. 1970-1976Article in journal (Refereed)
    Abstract [en]

    A bismuth-based metal-organic framework (MOP), [Bi(BTC)(H2O)]center dot 2H(2)O center dot MeOH denoted CAU-17, was synthesized and found to have an exceptionally complicated structure with helical Bi-O rods cross-linked by 1,3,5-benzenetricarboxylate (BTC3-) ligands. Five crystallographically independent 1D channels including two hexagonal channels, two rectangular channels, and one triangular channel have accessible diameters of 9.6, 9.6, 3.6, 3.6, and 3.4 angstrom, respectively. The structure is further complicated by twinning. Rod-incorporated MOF structures typically have underlying nets with only one unique node and three or four unique edges. In contrast, topological analysis of CAU-17 revealed unprecedented complexity for a MOF structure with 54 unique nodes and 135 edges. The complexity originates from the rod packing and the rods themselves, which are related to aperiodic helices.

  • 3. Lenzen, Dirk
    et al.
    Zhao, Jingjing
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Ernst, Sebastian-Johannes
    Wahiduzzaman, Mohammad
    Inge, A. Ken
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Fröhlich, Dominik
    Xu, Hongyi
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Bart, Hans-Jörg
    Janiak, Christoph
    Henninger, Stefan
    Maurin, Guillaume
    Zou, Xiaodong
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Stock, Norbert
    A metal-organic framework for efficient water-based ultra-low-temperature-driven cooling2019In: Nature Communications, ISSN 2041-1723, E-ISSN 2041-1723, Vol. 10, article id 3025Article in journal (Refereed)
    Abstract [en]

    Efficient use of energy for cooling applications is a very important and challenging field in science. Ultra-low temperature actuated (T-driving< 80 degrees C) adsorption-driven chillers (ADCs) with water as the cooling agent are one environmentally benign option. The nanoscale metal-organic framework [Al(OH)(C6H2O4S)] denoted CAU-23 was discovered that possess favorable properties, including water adsorption capacity of 0.37 g(H2O)/g(sorbent) around p/p(0 )= 0.3 and cycling stability of at least 5000 cycles. Most importantly the material has a driving temperature down to 60 degrees C, which allows for the exploitation of yet mostly unused temperature sources and a more efficient use of energy. These exceptional properties are due to its unique crystal structure, which was unequivocally elucidated by single crystal electron diffraction. Monte Carlo simulations were performed to reveal the water adsorption mechanism at the atomic level. With its green synthesis, CAU-23 is an ideal material to realize ultra-low temperature driven ADC devices.

  • 4. Shin, Jiho
    et al.
    Xu, Hongyi
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Seo, Seungwan
    Peng, Guo
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Gi Min, Jung
    Cho, Jung
    Wright, Paul A.
    Zou, Xiaodong
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Hong, Suk Bong
    Targeted Synthesis of Two Super-Complex Zeolites with Embedded Isoreticular Structures2016In: Angewandte Chemie International Edition, ISSN 1433-7851, E-ISSN 1521-3773, Vol. 55, no 16, p. 4928-4932Article in journal (Refereed)
    Abstract [en]

    A novel structural coding approach combining structure solution, prediction, and the targeted synthesis of new zeolites with expanding complexity and embedded isoreticular structures was recently proposed. Using this approach, the structures of two new zeolites in the RHO family, PST-20 and PST-25, were predicted and synthesized. Herein, by extending this approach, the next two higher generation members of this family, PST-26 and PST-28, have been predicted and synthesized. These two zeolites have much larger unit cell volumes (422 655 Å3 and 614 912 Å3, respectively) than those of the lower generations. Their crystallization was confirmed by a combination of both powder X-ray and electron diffraction techniques. Aluminate and water concentrations in the synthetic mixture were found to be the two most critical factors influencing the structural expansion of embedded isoreticular zeolites under the synthetic conditions studied herein.

  • 5.
    Wang, Bin
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Rhauderwiek, Timo
    Inge, Andrew Kentaro
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Xu, Hongyi
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Yang, Taimin
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Huang, Zhehao
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Stock, Norbert
    Zou, Xiaodong
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    A Porous Cobalt Tetraphosphonate Metal-Organic Framework: Accurate Structure and Guest Molecule Location Determined by Continuous-Rotation Electron Diffraction2018In: Chemistry - A European Journal, ISSN 0947-6539, E-ISSN 1521-3765, Vol. 24, no 66, p. 17429-17433Article in journal (Refereed)
    Abstract [en]

    Single-crystal electron diffraction has shown to be powerful for structure determination of nano- and submicron-sized crystals that are too small to be studied by single-crystal X-ray diffraction. However, it has been very challenging to obtain high quality electron diffraction data from beam sensitive crystals such as metal-organic frameworks (MOFs). It is even more difficult to locate guest species in the pores of MOF crystals. Here, we present synthesis of a novel porous cobalt MOF with 1D channels, [Co-2(Ni-H4TPPP)]center dot 2DABCO center dot 6H(2)O, (denoted Co-CAU-36; DABCO=1,4-diazabicyclo[2.2.2]octane), and its structure determination using continuous rotation electron diffraction (cRED) data. By combining a fast hybrid electron detector with low sample temperature (96 K), high resolution (0.83-1.00 angstrom) cRED data could be obtained from eight Co-CAU-36 crystals. Independent structure determinations were conducted using each of the eight cRED datasets. We show that all atoms in the MOF framework could be located. More importantly, we demonstrate for the first time that organic molecules in the pores, which were previously difficult to find, could be located using the cRED data. A comparison of eight independent structure determinations using different datasets shows that structural models differ only on average by 0.03(2) angstrom for the framework atoms and 0.10(6) and 0.16(12) angstrom for DABCO and water molecules, respectively.

  • 6. Wang, Lei
    et al.
    Xu, Hongyi
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Yan, Nana
    Correll, Sascha
    Xu, Shutao
    Guo, Peng
    Tian, Peng
    Liu, Zhongmin
    Exploring Bronsted acids confined in the 10-ring channels of the zeolite ferrierite2018In: CrystEngComm, ISSN 1466-8033, E-ISSN 1466-8033, Vol. 20, no 6, p. 699-702Article in journal (Refereed)
    Abstract [en]

    Locations of Bronsted acids confined in the 10-ring channels of ferrierite have been unravelled by refining structural models of as-made and probe-molecule-adsorbed samples against powder X-ray diffraction data, respectively. By analysing both refinement results, it is suggested that Bronsted acid sites can be tailored by controlling the distribution of inorganic ions.

  • 7.
    Wang, Yunchen
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Takki, Sofia
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Cheung, Ocean
    Xu, Hongyi
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Wan, Wei
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Öhrström, Lars
    Inge, Andrew Kentaro
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Elucidation of the elusive structure and formula of the active pharmaceutical ingredient bismuth subgallate by continuous rotation electron diffraction2017In: Chemical Communications, ISSN 1359-7345, E-ISSN 1364-548X, Vol. 53, no 52, p. 7018-7021Article in journal (Refereed)
    Abstract [en]

    Bismuth subgallate has been used in wound and gastrointestinal therapy for over a century. The combination of continuous rotation electron diffraction and sample cooling finally revealed its structure as a coordination polymer. The structure provides insight regarding its formula, poor solubility, acid resistance and previously unreported gas sorption properties.

  • 8.
    Wang, Yunchen
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Yang, Taimin
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Xu, Hongyi
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Zou, Xiaodong
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Wan, Wei
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    On the quality of the continuous rotation electron diffraction data for accurate atomic structure determination of inorganic compounds2018In: Journal of applied crystallography, ISSN 0021-8898, E-ISSN 1600-5767, Vol. 51, p. 1094-1101Article in journal (Refereed)
    Abstract [en]

    The continuous rotation electron diffraction (cRED) method has the capability of providing fast three-dimensional electron diffraction data collection on existing and future transmission electron microscopes; unknown structures could be potentially solved and refined using cRED data collected from nano-and submicrometre-sized crystals. However, structure refinements of cRED data using SHELXL often lead to relatively high R1 values when compared with those refined against single-crystal X-ray diffraction data. It is therefore necessary to analyse the quality of the structural models refined against cRED data. In this work, multiple cRED data sets collected from different crystals of an oxofluoride (FeSeO3F) and a zeolite (ZSM-5) with known structures are used to assess the data consistency and quality and, more importantly, the accuracy of the structural models refined against these data sets. An evaluation of the precision and consistency of the cRED data by examination of the statistics obtained from the data processing software DIALS is presented. It is shown that, despite the high R1 values caused by dynamical scattering and other factors, the refined atomic positions obtained from the cRED data collected for different crystals are consistent with those of the reference models refined against single-crystal X-ray diffraction data. The results serve as a reference for the quality of the cRED data and the achievable accuracy of the structural parameters.

  • 9.
    Xia, Changjiu
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). Research Institute of Petroleum Processing, SINOPEC, China.
    Ju, Long
    Zhao, Yi
    Xu, Hongyi
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Zhu, Bin
    Gao, Feifei
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Lin, Min
    Dai, Zhenyu
    Zou, Xiaodong
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Shu, Xingtian
    Heterogeneous oxidation of cyclohexanone catalyzed by TS-1: Combined experimental and DFT studies2015In: Cuihuà xuébào, ISSN 0253-9837, E-ISSN 1872-2067, Vol. 36, no 6, p. 845-854Article in journal (Refereed)
    Abstract [en]

    The reaction mechanism of the oxidation of cyclohexanone catalyzed by titanium silicate zeolite Received 26 February 21515 TS-1 using aqueous H2O2 as the oxidant was investigated by combining density function theory (DFT) calculations with experimental studies. DFT calculations showed that H2O2 was adsorbed and activated at the tetrahedral Ti sites. By taking into account the adsorption energy, molecular size, steric hindrance and structural information, a reaction mechanism of Baeyer-Villiger oxidation catalyzed by TS-1 that involves the activation of H2O2 was proposed. Experimental studies showed that the major products of cyclohexanone oxidation by H2O2 catalyzed by a hollow TS-1 zeolite were epsilon-carprolactone, 6-hydroxyhexanoic acid, and adipic acid. These products were analyzed by GC-MS and were in good agreement with the proposed mechanism. Our studies showed that the reaction mechanism on TS-1 zeolite was different from that on Sn-beta zeolite.

  • 10.
    Xu, Hongyi
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Lebrette, Hugo
    Stockholm University, Faculty of Science, Department of Biochemistry and Biophysics.
    Clabbers, Max T. B.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Zhao, Jingjing
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Griese, Julia J.
    Stockholm University, Faculty of Science, Department of Biochemistry and Biophysics. Uppsala University, Sweden.
    Zou, Xiaodong
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Högbom, Martin
    Stockholm University, Faculty of Science, Department of Biochemistry and Biophysics.
    Solving a new R2lox protein structure by microcrystal electron diffraction2019In: Science Advances, E-ISSN 2375-2548, Vol. 5, no 8, article id eaax4621Article in journal (Refereed)
    Abstract [en]

    Microcrystal electron diffraction (MicroED) has recently shown potential for structural biology. It enables the study of biomolecules from micrometer-sized 3D crystals that are too small to be studied by conventional x-ray crystallography. However, to date, MicroED has only been applied to redetermine protein structures that had already been solved previously by x-ray diffraction. Here, we present the first new protein structure-an R2lox enzyme-solved using MicroED. The structure was phased by molecular replacement using a search model of 35% sequence identity. The resulting electrostatic scattering potential map at 3.0-angstrom resolution was of sufficient quality to allow accurate model building and refinement. The dinuclear metal cofactor could be located in the map and was modeled as a heterodinuclear Mn/Fe center based on previous studies. Our results demonstrate that MicroED has the potential to become a widely applicable tool for revealing novel insights into protein structure and function.

  • 11.
    Xu, Hongyi
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Lebrette, Hugo
    Stockholm University, Faculty of Science, Department of Biochemistry and Biophysics.
    Yang, Taimin
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Srinivas, Vivek
    Stockholm University, Faculty of Science, Department of Biochemistry and Biophysics.
    Hovmöller, Sven
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Högbom, Martin
    Stockholm University, Faculty of Science, Department of Biochemistry and Biophysics.
    Zou, Xiaodong
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    A Rare Lysozyme Crystal Form Solved Using Highly Redundant Multiple Electron Diffraction Datasets from Micron-Sized Crystals2018In: Structure, ISSN 0969-2126, E-ISSN 1878-4186, Vol. 26, no 4, p. 667-675Article in journal (Refereed)
    Abstract [en]

    Recent developments of novel electron diffraction techniques have shown to be powerful for determination of atomic resolution structures from micronand nano-sized crystals, too small to be studied by single-crystal X-ray diffraction. In this work, the structure of a rare lysozyme polymorph is solved and refined using continuous rotation MicroED data and standard X-ray crystallographic software. Data collection was performed on a standard 200 kV transmission electron microscope (TEM) using a highly sensitive detector with a short readout time. The data collection is fast (similar to 3 min per crystal), allowing multiple datasets to be rapidly collected from a large number of crystals. We show that merging data from 33 crystals significantly improves not only the data completeness, overall I/sigma and the data redundancy, but also the quality of the final atomic model. This is extremely useful for electron beam-sensitive crystals of low symmetry or with a preferred orientation on the TEM grid.

  • 12.
    Xu, Hongyi
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Yang, Taimin
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Waitschat, Steve
    Inge, Andrew Kentaro
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Stock, Norbert
    Zou, Xiaodong
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Electron Crystallography Method for Rapid and Accurate Structure Determination of Small Organic MoleculesManuscript (preprint) (Other academic)
  • 13. Yan, Nana
    et al.
    Xu, Hongyi
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Zhang, Wenna
    Sun, Tantan
    Guo, Peng
    Tian, Peng
    Liu, Zhongmin
    Probing locations of organic structure-directing agents (OSDAs) and host-guest interactions in CHA-type SAPO-34/442018In: Microporous and Mesoporous Materials, ISSN 1387-1811, E-ISSN 1873-3093, Vol. 264, p. 55-59Article in journal (Refereed)
    Abstract [en]

    In this work, we have synthesized four SAPO-34/44 (framework type code: CHA) samples by utilizing different organic structure-directing agent (OSDA) such as cyclohexylamine (CA), n-butylamine (BA), diisopropylamine (DIPA), and dipropylamine (DPA). An approach combining Rietveld refinement and simulated annealing has been successfully applied to determine the location of the individual OSDA and the host (inorganic framework)-guest (OSDA) interaction. The final Rietveld refinements show that 1) one cha cage can be occupied by either two OSDAs (CA and BA) in the up-and-down arrangement or one OSDA (DIPA and DPA) in the longitudinal configuration and 2) the classical hydrogen bond between CA/BA and the inorganic framework in SAPO-44-CA and SAPO-34-BA could be identified. The host-guest interactions among these four samples are also investigated by FT-IR, which are consistent with Rietveld refinement results. The approach employed here could be applicable for the host-guest investigation in other crystalline porous materials.

  • 14. Yuan, Shuai
    et al.
    Qin, Jun-Sheng
    Xu, Hai-Qun
    Su, Jie
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Rossi, Daniel
    Chen, Yuanping
    Zhang, Liangliang
    Lollar, Christina
    Wang, Qi
    Jiang, Hai-Long
    Son, Dong Hee
    Xu, Hongyi
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Huang, Zhehao
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Zou, Xiaodong
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Zhou, Hong-Cai
    [Ti8Zr2O12(COO)(16)] Cluster: An Ideal Inorganic Building Unit for Photoactive Metal-Organic Frameworks2018In: Acs Central Science, ISSN 2374-7943, Vol. 4, no 1, p. 105-111Article in journal (Refereed)
    Abstract [en]

    Metal-organic frameworks (MOFs) based on Ti-oxo clusters (Ti-MOFs) represent a naturally self-assembled superlattice of TiO2 nanoparticles separated by designable organic linkers as antenna chromophores, epitomizing a promising platform for solar energy conversion. However, despite the vast, diverse, and well-developed Ti-cluster chemistry, only a scarce number of Ti-MOFs have been documented. The synthetic conditions of most Ti-based clusters are incompatible with those required for MOF crystallization, which has severely limited the development of Ti-MOFs. This challenge has been met herein by the discovery of the [Ti8Zr2O12(COO)(16)] cluster as a nearly ideal building unit for photoactive MOFs. A family of isoreticular photoactive MOFs were assembled, and their orbital alignments were fine-tuned by rational functionalization of organic linkers under computational guidance. These MOFs demonstrate high porosity, excellent chemical stability, tunable photoresponse, and good activity toward photocatalytic hydrogen evolution reactions. The discovery of the [Ti8Zr2O12(COO)(16)] cluster and the facile construction of photoactive MOFs from this cluster shall pave the way for the development of future Ti-MOF-based photocatalysts. GRAPHICS

  • 15.
    Yun, Yifeng
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Wan, Wei
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Rabbani, Faiz
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Su, Jie
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Xu, Hongyi
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Hovmöller, Sven
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Johnsson, Mats
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Zou, Xiaodong
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Phase identification and structure determination from multiphase crystalline powder samples by rotation electron diffraction2014In: Journal of applied crystallography, ISSN 0021-8898, E-ISSN 1600-5767, Vol. 47, p. 2048-2054Article in journal (Refereed)
    Abstract [en]

    Phase identification and structure characterization are important in synthetic and materials science. It is difficult to characterize the individual phases from multiphase crystalline powder samples, especially if some of the phases are unknown. This problem can be solved by combining rotation electron diffraction (RED) and powder X-ray diffraction (PXRD). Four phases were identified on the same transmission electron microscopy grid from a multiphase sample in the Ni-Se-O-Cl system, and their structures were solved from the RED data. Phase 1 (NiSeO3) was found in the Inorganic Crystal Structure Database using the information from RED. Phase 2 (Ni3Se4O10Cl2) is an unknown compound, but it is isostructural to Co3Se4O10Cl2, which was recently solved by single-crystal X-ray diffraction. Phase 3 (Ni5Se6O16Cl4H2) and Phase 4 (Ni5Se4O12Cl2) are new compounds. The fact that there are at least four different compounds in the as-synthesized material explains why the phase identification and structure determination could not be done by PXRD alone. The RED method makes phase identification from such multiphase powder samples much easier than would be the case using powder X-ray diffraction. The RED method also makes structure determination of submicrometre-sized crystals from multiphase samples possible.

  • 16.
    Yun, Yifeng
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Wan, Wei
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Rabbani, Faiz
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK), Inorganic and Structural Chemistry.
    Su, Jie
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK), Inorganic and Structural Chemistry.
    Xu, Hongyi
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK), Inorganic and Structural Chemistry.
    Hovmöller, Sven
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Johnsson, Mats
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK), Inorganic and Structural Chemistry.
    Zou, Xiaodong
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Phase identification and structure determination from multiphasic crystalline powder samples by rotation electron diffractionIn: Journal of applied crystallography, ISSN 0021-8898, E-ISSN 1600-5767Article in journal (Refereed)
    Abstract [en]

    Phase identification and structure characterisation are important in synthetic and material science. It is difficult to characterise the individual phases from multiphasic crystalline powder samples, especially if some of the phases are unknown. Here we describe how this problem can be solved by combining rotation electron diffraction (RED) and powder X-ray diffraction (PXRD). Four phases were identified on the same transmission electron microscopy (TEM) grid from a multiphasic sample in the Ni-Se-O-Cl system and their structures were solved from the RED data. Phase 1 (NiSeO3) was found in the Inorganic Crystal Structure Data (ICSD) database using the information from RED. Phase 2 (Ni3Se4O10Cl2) is an unknown compound but it is iso-structural to Co3Se4O10Cl2, which was recently solved by single crystal X-ray diffraction. Phase 3 (Ni5Se6O16Cl4H2) and Phase 4 (Ni5Se4O12Cl2) are new compounds. The fact that there are at least four different compounds in the as-synthesised material explains why the phase identification and structure determination could not be done only by PXRD. The RED method makes phase identification from such multiphasic powder samples much easier compared to powder X-ray diffraction. The RED method also makes structure determination of submicron-sized crystals from multiphasic samples possible.

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