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Zeitschrift für Kristallographie - Crystalline Materials

Ed. by Antipov, Evgeny / Bismayer, Ulrich / Huppertz, Hubert / Petrícek, Václav / Pöttgen, Rainer / Schmahl, Wolfgang / Tiekink, E. R. T. / Zou, Xiaodong

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Structure determination of the zeolite IM-5 using electron crystallography

Junliang Sun1 / Zhanbing He2 / Sven Hovmöller3 / Xiaodong Zou* / Fabian Gramm4 / Christian Baerlocher5 / Lynne B. McCusker6

1 Stockholm University, Dep. of Materials and Environmental Chemistry, Stockholm, Schweden

2 Stockholm University, Dep. of Materials and Environmental Chemistry, Stockholm, Schweden

3 Stockhom University, Dep. of Materials and Environmental Chemistry, Stockholm, Schweden

4 ETH Zürich, Laboratory of Crystallography, Zürich, Schweiz

5 ETH Zürich, Laboratory of Crystallography, Zurich, Schweiz

6 ETH Zurich, Laboratory of Crystallography, Zurich, Schweiz

* Correspondence address: Stockholm University, Dep. of Materials and Environmental Chemistry, Berzelii center EXSELENT on Porous Materials, SE - 106 9 Stockholm, Schweden,

Citation Information: Zeitschrift für Kristallographie International journal for structural, physical, and chemical aspects of crystalline materials. Volume 225, Issue 2-3, Pages 77–85, ISSN (Print) 0044-2968, DOI: 10.1524/zkri.2010.1204, April 2010

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The structure of the complex zeolite IM-5 (Cmcm, a = 14.33(4) Å, b = 56.9(2) Å, c = 20.32(7) Å) 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 Å for Si and 0.31 Å 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.

Keywords: Electron crystallography; Zeolites; Structure determination; HRTEM images; Structure phases and amplitudes

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