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Synchrotron X‐ray and neutron powder diffraction studies of the structure of α‐CrPO 4
Author(s) -
Attfield J. P.,
Cheetham A. K.,
Cox D. E.,
Sleight A. W.
Publication year - 1988
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/s0021889888004625
Subject(s) - synchrotron , neutron diffraction , rietveld refinement , resolution (logic) , powder diffraction , neutron , diffraction , synchrotron radiation , materials science , crystal structure , gaussian , crystallography , x ray , x ray crystallography , optics , physics , chemistry , nuclear physics , computer science , computational chemistry , artificial intelligence
The crystal structure of α‐CrPO 4 , previously solved from high‐resolution synchrotron powder X‐ray data, has been refined by the Rietveld method. The peak shape variation is well fitted by a convolution of Gaussian and Lorentzian terms, which incorporate both instrumental and sample‐broadening contributions. The structure has also been refined using medium‐resolution neutron diffraction data, and the results of the two experiments are compared with a reported single‐crystal study. The three sets of coordinates are found to be in good agreement, demonstrating the potential of structure determination and refinement using powder data.