A complex fulleride superstructure-decoupling cation vacancy and anion orientational ordering in Ca3+xC60 with maximum entropy data analysis

J. B. Claridge, Yoshihiro Kubozono, M. J. Rosseinsky

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The structure of the alkaline-earth fulleride Ca3.01C60 is refined using maximum entropy data analysis of synchrotron powder diffraction data. Despite the size and complexity of the structural problem, the fulleride anion orientations and the details of multiple occupancy of the octahedral interstitial sites in the fcc anion array are determined. The power of the maximum entropy technique in solving underdetermined problems in powder crystallography is thus demonstrated.

Original languageEnglish
Pages (from-to)1830-1839
Number of pages10
JournalChemistry of Materials
Issue number9
Publication statusPublished - May 6 2003


ASJC Scopus subject areas

  • Materials Science(all)
  • Materials Chemistry

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