Structure refinement using precession electron diffraction tomography and dynamical diffraction: tests on experimental data

The recently published method for the structure refinement from three‐dimensional precession electron diffraction data using dynamical diffraction theory [Palatinus et al. (2015). Acta Cryst. A71, 235–244] has been applied to a set of experimental data sets from five different samples – Ni2Si, PrVO3...

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Published in:Acta crystallographica Section B, Structural science, crystal engineering and materials Structural science, crystal engineering and materials, 2015-12, Vol.71 (6), p.740-751
Main Authors: Palatinus, Lukáš, Corrêa, Cinthia Antunes, Steciuk, Gwladys, Jacob, Damien, Roussel, Pascal, Boullay, Philippe, Klementová, Mariana, Gemmi, Mauro, Kopeček, Jaromír, Domeneghetti, M. Chiara, Cámara, Fernando, Petříček, Václav
Format: Article
Language:English
Subjects:
Approximation
Atomic structure
Chemical Sciences
Comparative studies
Cristallography
Crystal structure
Crystallography
Diffraction
dynamical diffraction
electron crystallography
Electron diffraction
electron diffraction tomography
kaolinite
Mathematical analysis
Mathematical models
mayenite
orthopyroxene
Precession
Three dimensional
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Summary:The recently published method for the structure refinement from three‐dimensional precession electron diffraction data using dynamical diffraction theory [Palatinus et al. (2015). Acta Cryst. A71, 235–244] has been applied to a set of experimental data sets from five different samples – Ni2Si, PrVO3, kaolinite, orthopyroxene and mayenite. The data were measured on different instruments and with variable precession angles. For each sample a reliable reference structure was available. A large series of tests revealed that the method provides structure models with an average error in atomic positions typically between 0.01 and 0.02 Å. The obtained structure models are significantly more accurate than models obtained by refinement using kinematical approximation for the calculation of model intensities. The method also allows a reliable determination of site occupancies and determination of absolute structure. Based on the extensive tests, an optimal set of the parameters for the method is proposed.
ISSN:2052-5206
2052-5192
2052-5206
DOI:10.1107/S2052520615017023