Structure of incommensurately modulated chromium pyrophosphate studied by Maximum Entropy Method (MEM)

Liang Li, Andreas Schönleber, Sander van Smaalen
  • Journal of Physics Conference Series, April 2010, Institute of Physics Publishing
  • DOI: 10.1088/1742-6596/226/1/012012

Structure of modulated chromium pyrophosphate by MEM

What is it about?

The MEM has been used to determine the electron density in superspace of incommensurately modulated chromium pyrophosphate from X-ray diffraction data published by Palatinus et al. [Acta Crystallogr. B 62, 556].

Why is it important?

Analysis of the MEM density has allowed us to determine the displacive modulation functions within the ordered regions. The disordered regions can be described as the alternate occupation of two conformations of the pyrophosphate unit and two positions of the chromium atom. Both the conformations and the occupational probabilities of them depend continuously on the phase of modulation t.

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http://dx.doi.org/10.1088/1742-6596/226/1/012012

The following have contributed to this page: Priv.-Doz. Dr. Andreas Schönleber