Refinement of modulated structures against X-ray powder diffraction data with JANA 2000

JANA is a computer program for the refinement and analysis of periodic and aperiodic (incommensurately modulated structures and composite crystals) crystal structures. Here a new module is introduced that allows Rietveld refinements against powder diffraction data. It is shown that JANA 2000 provide...

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Bibliographic Details
Published in:Journal of applied crystallography 2001-06, Vol.34 (3), p.398-404
Main Authors: Dušek, M., Petříček, V., Wunschel, M., Dinnebier, R. E., van Smaalen, S.
Format: Article
Language:English
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Summary:JANA is a computer program for the refinement and analysis of periodic and aperiodic (incommensurately modulated structures and composite crystals) crystal structures. Here a new module is introduced that allows Rietveld refinements against powder diffraction data. It is shown that JANA 2000 provides a state-of-the-art description of the peak profiles. A re-analysis of the low-temperature structure of (CO) x C 60 showed that the application of icosahedral symmetry restrictions to the C 60 molecule leads to a better description of the electron density and to a corrected position of the CO molecule as compared with a rigid-body refinement. The incommensurately modulated structure of NbTe 4 has been successfully refined against X-ray powder diffraction data. The structural parameters are equal to, but less accurate, than the parameters obtained from a single-crystal study.
ISSN:0021-8898
DOI:10.1107/S0021889801003302