Details

Autor(en) / Beteiligte

• Dušek, M.
• Petříček, V.
• Wunschel, M.
• Dinnebier, R. E.
• Van Smaalen, S.

Titel

Refinement of modulated structures against X-ray powder diffraction data with JANA2000

Ist Teil von

• Journal of applied crystallography, 2001-06, Vol.34 (3), p.398-404

Ort / Verlag

5 Abbey Square, Chester, Cheshire CH1 2HU, England: Munksgaard International Publishers

Erscheinungsjahr

2001

Link zum Volltext

Quelle

Wiley Online Library

Beschreibungen/Notizen

• 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.