ISSN:
1600-5767
Source:
Crystallography Journals Online : IUCR Backfile Archive 1948-2001
Topics:
Geosciences
,
Physics
Notes:
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 JANA2000 provides a state-of-the-art description of the peak profiles. A re-analysis of the low-temperature structure of (CO)xC60 showed that the application of icosahedral symmetry restrictions to the C60 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 NbTe4 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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1107/S0021889801003302
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