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

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

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
Volume15
Issue number9
DOIs
Publication statusPublished - May 6 2003

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Vacancies
Anions
Cations
Entropy
Negative ions
Positive ions
Crystallography
Synchrotrons
Powders
Earth (planet)
Powder Diffraction

ASJC Scopus subject areas

  • Materials Science(all)
  • Materials Chemistry

Cite this

A complex fulleride superstructure-decoupling cation vacancy and anion orientational ordering in Ca3+xC60 with maximum entropy data analysis. / Claridge, J. B.; Kubozono, Yoshihiro; Rosseinsky, M. J.

In: Chemistry of Materials, Vol. 15, No. 9, 06.05.2003, p. 1830-1839.

Research output: Contribution to journalArticle

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