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  • 1. Gemmi, Mauro
    et al.
    Oleynikov, Peter
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Scanning reciprocal space for solving unknown structures: energy filtered diffraction tomography and rotation diffraction tomography methods2013In: Zeitschrift fur Kristallographie, ISSN 0044-2968, Vol. 228, no 1, p. 51-58Article in journal (Refereed)
    Abstract [en]

    Structure solutions of CaFe2O4 from energy filtered and unfiltered precession electron diffraction tomography and rotation electron diffraction tomography data, collected on two different microscopes, are reported. The collected data are analysed with three available software packages (ADT3D, PETS and EDT-PROCESS) and the obtained results are compared. In all cases the structure solution is successfully achieved. Energy filtered precession electron diffraction tomography, performed here for the first time, gives sharper diffraction peaks and less background compared to the unfiltered data and the final recovered model is closer to the X-ray refinement. Simultaneously the first crystal structure solution obtained from the rotation electron diffraction tomography data is reported.

  • 2.
    Klingstedt, Miia
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK), Inorganic and Structural Chemistry.
    Sundberg, Margareta
    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).
    Haigh, Sarah
    Kirkland, Angus
    Gruener, Daniel
    De Backer, Annick
    Van Aert, Sandra
    Terasaki, Osamu
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK), Inorganic and Structural Chemistry.
    Exit wave reconstruction from focal series of hrtem images, single crystal xrd and total energy studies on sbxwo3+y (x similar to 0.11)2012In: Zeitschrift fur Kristallographie, ISSN 0044-2968, Vol. 227, no 6, p. 341-349Article in journal (Refereed)
    Abstract [en]

    A new tungsten bronze in the Sb-W-O system has been prepared in a solid state reaction from Sb2O3, WO3 and W metal powder. The average structure was determined by single crystal X-ray diffraction. SbxWO3+y (x similar to 0.11) crystallizes in the orthorhombic space group Pm2(1)n (no. 31), a = 27.8135(9) angstrom, b = 7.3659(2) angstrom and c = 3.8672(1) angstrom. The structure belongs to the (n)-ITB class of intergrowth tungsten bronzes. It contains slabs of hexagonal channels formed by six WO6 octahedra. These slabs are separated by three layers of WO6 octahedra that are arranged in a WO3-type fashion. The WO6 octahedra share all vertices to build up a three-dimensional framework. The hexagonal channels are filled with Sb atoms to similar to 80% and additional 0 atoms. The atoms are shifted out of the center of the channels. Exit-wave reconstruction of focal series of high resolution-transmission-electron-microscope (HRTEM) images combined with statistical parameter estimation techniques allowed to study local ordering in the channels. Sb atoms in neighbouring channels tend to be displaced in the same direction, which is in agreement with total energy calculations on ordered structure models, but the ratio of the occupation of the two possible Sb sites varies from channel to channel. The structure of SbxWO3+y exhibits pronounced local modulations.

  • 3.
    Liu, Leifeng
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Li, Mingrun
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Gao, Weiming
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Åkermark, Björn
    Stockholm University, Faculty of Science, Department of Organic Chemistry.
    Sun, Junliang
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Structure determination of [3Fe2S] complex with complicated pseudo-merohedric twinning2012In: Zeitschrift fur Kristallographie, ISSN 0044-2968, Vol. 227, no 4, p. 221-226Article in journal (Refereed)
    Abstract [en]

    A route of solving crystal structures from complicated pseudo-merohedric twinning crystals was described. The structure of a [3Fe2S] complex was solved and refined in the space group of P42/n to R1 factor of 0.1789. Consequently, by deleting one of the two disordered groups in the structure, a space group of Aea2 for the absolute structure was found. The new absolute structure with four twinning components was refined to R1 about 0.1171. At the final stage, the disorder was again added to the structure. The structure in space group Aea2 with both twinning and disorder was refined to R1 of 0.0722, which implies the special structure feature.

  • 4.
    Sun, Junliang
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    He, Zhanbing
    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).
    Zou, Xiaodong
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Gramm, Fabian
    Baerlocher, Christian
    McCusker, Lynne B.
    Structure determination of the zeolite IM-5 using electron crystallography2010In: Zeitschrift fur Kristallographie, ISSN 0044-2968, Vol. 225, no 03-feb, p. 77-85Article in journal (Refereed)
    Abstract [en]

    The structure of the complex zeolite IM-5 (Cmcm, a = 14.33(4) angstrom. b = 56.9(2) angstrom, c = 20.32(7) angstrom) was determined by combining selected area electron diffraction (SAED), 3D reconstruction of high resolution transmission electron microscopy (HRTEM) images from different zone axes and distance least squares (DLS) refinement. The unit cell parameters were determined from SAED. The space group was determined from extinctions in the SAED patterns and projection symmetries of HRTEM images. Using the structure factor amplitudes and phases of 144 independent reflections obtained from HRTEM images along the [100], [010] and [001] directions, a 3D electrostatic potential map was calculated by inverse Fourier transformation. From this 3D potential map, all 24 unique Si positions could be determined. Oxygen atoms were added between each Si-Si pair and further refined together with the Si positions by distance-least-squares. The final structure model deviates on average 0.16 angstrom for Si and 0.31 angstrom for O from the structure refined using X-ray powder diffraction data. This method is general and offers a new possibility for determining the structures of zeolites and other materials with complex structures.

  • 5. Willhammar, Tom
    et al.
    Zou, Xiaodong
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Stacking disorders in zeolites and open-frameworks - structure elucidation and analysis by electron crystallography and X-ray diffraction2013In: Zeitschrift fur Kristallographie, ISSN 0044-2968, Vol. 228, no 1, p. 11-27Article, review/survey (Refereed)
    Abstract [en]

    Intergrowth and stacking disorders are often found in minerals and synthetic zeolites and inorganic open-frameworks. Structure elucidation of stacking disorders in these materials have been difficult and structure solution of stacking disorders in unknown zeolites and open-frameworks has been challenging. There exist no standard methods for structure analysis of such disordered materials. In this review we present various stacking disorders and intergrowth in a number of representative zeolite families containing stacking disorders. These include zeolite beta, SSZ-26/SSZ-33, ITQ-39, ABC-6, ZSM-48, SSZ-31, UTD-1, faujasite FAU/EMT, pentasil ZSM-5/ZSM-11, ITQ-13/ITQ-34, ITQ-22/ITQ-38 etc. Stacking disorders in open-frameworks containing mixed coordinations, including titanosilicates ETS-10 and ETS-4, and the silicogermanate SU-JU-14 are also described. Various crystallographic methods used for solving disordered structures are summarized. The methods include powder X-ray diffraction (PXRD), electron diffraction, high resolution transmission electron microscopy (HRTEM), and single-crystal X-ray diffraction. Examples of model building combined with simulations of PXRD and single crystal X-ray diffraction to verify the structure models are given.

  • 6. Yao, Qingxia
    et al.
    Su, Jie
    Zou, Xiaodong
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK), Inorganic and Structural Chemistry.
    SUMOF-5: a mesoporous metal-organic framework with the tbo topology built from the dicopper paddle-wheel cluster and a new tritopic linker2013In: Zeitschrift fur Kristallographie, ISSN 0044-2968, Vol. 228, no 7, p. 323-329Article in journal (Refereed)
    Abstract [en]

    A mesoporous metal-organic framework Cu-3(PTB)(2)(H2O)(3) center dot guest (denoted as SUMOF-5) has been synthesized using a new tritopic linker pyridine-2,4,6-tribenzoic acid (H3PTB). SUMOF-5 is cubic with the space group Fm (3) over barm and a = 47.272(3) angstrom. The framework is built of the dicopper paddle-wheel secondary building unit (SBU) [Cu-2(OOC)(4)(H2O)(2)] and contains two different cavities of 1.22 and 2.33 nm in diameter, respectively. The framework topology follows the (3,4)-connected tbo net, and can be regarded as an extended version of Cu-3(BTC)(2)(H2O)(3) center dot guest (HKUST-1, BTC = benzene tricarboxylate). The structure of SUMOF-5 is compared to other MOFs built from dicopper paddle-wheels and tritopic linkers. SUMOF-5 has permanent porosity with a Langmuir surface area of 1733 m(2)/g and is stable in various organic solvents, which makes this material potentially useful as a crystalline carrier for loading molecular catalysts or drugs.

  • 7.
    Zhang, Daliang
    et al.
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Oleynikov, Peter
    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).
    Zou, Xiaodong
    Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
    Collecting 3D electron diffraction data by the rotation method2010In: Zeitschrift fur Kristallographie, ISSN 0044-2968, Vol. 225, no 2-3, p. 94-102Article in journal (Refereed)
    Abstract [en]

    A new method for collecting complete three-dimensional electron diffraction data is described. Diffraction data is collected by combining electron beam tilt at many very small steps, with rotation of the crystal in a few but large steps. A number of practical considerations are discussed, as well as advantages and disadvantages compared to other methods of collecting electron diffraction data.

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