Structure refinement using precession electron diffraction tomography and dynamical diffraction: theory and implementation

Acta Crystallographica. Section A, Foundations and Advances
Lukáš PalatinusCinthia Antunes Corrêa

Abstract

Accurate structure refinement from electron-diffraction data is not possible without taking the dynamical-diffraction effects into account. A complete three-dimensional model of the structure can be obtained only from a sufficiently complete three-dimensional data set. In this work a method is presented for crystal structure refinement from the data obtained by electron diffraction tomography, possibly combined with precession electron diffraction. The principle of the method is identical to that used in X-ray crystallography: data are collected in a series of small tilt steps around a rotation axis, then intensities are integrated and the structure is optimized by least-squares refinement against the integrated intensities. In the dynamical theory of diffraction, the reflection intensities exhibit a complicated relationship to the orientation and thickness of the crystal as well as to structure factors of other reflections. This complication requires the introduction of several special parameters in the procedure. The method was implemented in the freely available crystallographic computing system Jana2006.

References

Oct 24, 2006·Acta Crystallographica. Section A, Foundations of Crystallography·C S OwnW Sinkler
Jan 20, 2007·Ultramicroscopy·U KolbD Hubert
Feb 14, 2013·Acta Crystallographica. Section A, Foundations of Crystallography·Lukáš PalatinusLaurence D Marks

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Citations

Dec 5, 2015·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Enrico Mugnaioli
Dec 5, 2015·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Lukáš PalatinusVáclav Petříček
Aug 16, 2016·Inorganic Chemistry·Gwladys SteciukLukas Palatinus
Sep 7, 2017·Acta Crystallographica. Section D, Structural Biology·M T B ClabbersJ P Abrahams
Jun 22, 2018·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Tatiana E GorelikTill Opatz
Mar 15, 2015·Journal of Physics. Condensed Matter : an Institute of Physics Journal·H RotellaW Prellier
Aug 25, 2020·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Carolien CallaertJoke Hadermann
Aug 25, 2020·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Joke Hadermann, Artem M Abakumov
Aug 25, 2020·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Mauro Gemmi, Arianna E Lanza
Aug 25, 2020·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Lukáš PalatinusMariana Klementová
May 23, 2015·IUCrJ·Catherine DejoieLynne B McCusker
Jan 14, 2017·Science·Lynne B McCusker
Dec 24, 2018·Acta Crystallographica. Section A, Foundations and Advances·Max T B ClabbersJan Pieter Abrahams
Dec 3, 2016·Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials·Enrico MugnaioliMichele Gregorkiewitz
Nov 26, 2019·Geochemistry, Geophysics, Geosystems : G³·A AddadA Tommasi
Aug 19, 2020·Angewandte Chemie·Bruno GonanoHelmer Fjellvåg
Oct 4, 2020·Nature Communications·Artem M AbakumovJean-Marie Tarascon
May 5, 2021·Acta Crystallographica. Section A, Foundations and Advances·John R Helliwell
May 5, 2021·Acta Crystallographica. Section A, Foundations and Advances·R BeanlandS Kamba
Oct 2, 2019·ACS Central Science·Christopher G JonesHosea M Nelson
Nov 1, 2018·Inorganic Chemistry·Dennis WiedemannMartin Lerch
Sep 5, 2019·ACS Central Science·Mauro GemmiJan Pieter Abrahams

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