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A correction for anisotropic line broadening due to structural defects in powder diffraction structure analysis
Author(s) -
Solovyov Leonid A.
Publication year - 2000
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/s002188980000114x
Subject(s) - diffraction , anisotropy , powder diffraction , materials science , crystallography , line (geometry) , x ray crystallography , microstructure , crystal structure , crystal (programming language) , optics , chemistry , physics , geometry , computer science , mathematics , programming language
An anisotropic line‐broadening correction allowing for the presence of structural defects in crystals is developed for powder diffraction full‐profile structure analysis. The approach is based on the statistical consideration of diffraction from a crystal composed of two types of unit cells differing in atomic arrangement and/or content, but not in shape and size. The correction is incorporated into a computer program for powder diffraction structural analysis. The application of this correction in crystal structure investigations of trans ‐ and β‐ trans ‐[Pd(NH 3 ) 2 X 2 ] ( X = Cl, Br, I) overcame the problem of selective anisotropic peak broadening and allowed precise and self‐consistent information about the structure and the microstructure of these compounds to be obtained.