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On the quality of the continuous rotation electron diffraction data for accurate atomic structure determination of inorganic compounds
Author(s) -
Wang Yunchen,
Yang Taimin,
Xu Hongyi,
Zou Xiaodong,
Wan Wei
Publication year - 2018
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s1600576718007604
Subject(s) - diffraction , electron diffraction , consistency (knowledge bases) , electron crystallography , quality (philosophy) , rotation (mathematics) , superstructure , data quality , materials science , crystallography , computational physics , computer science , chemistry , physics , optics , metric (unit) , artificial intelligence , thermodynamics , engineering , operations management , quantum mechanics
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 R 1 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 (FeSeO 3 F) 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 R 1 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.