Refinement of modulated structures against X-ray powder diffraction data withJANA2000

Abstract

JANAis 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) _x C ₆₀showed that the application of icosahedral symmetry restrictions to the C ₆₀molecule 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 ₄has 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.