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

J. B. Claridge; Y. Kubozono; M. J. Rosseinsky

doi:10.1021/cm020171y

A complex fulleride superstructure-decoupling cation vacancy and anion orientational ordering in Ca_3+xC₆₀ with maximum entropy data analysis

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

Research Institute for Interdisciplinary Science

Research output: Contribution to journal › Article › peer-review

7 Citations (Scopus)

Abstract

The structure of the alkaline-earth fulleride Ca_3.01C₆₀ 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 language	English
Pages (from-to)	1830-1839
Number of pages	10
Journal	Chemistry of Materials
Volume	15
Issue number	9
DOIs	https://doi.org/10.1021/cm020171y
Publication status	Published - May 6 2003

ASJC Scopus subject areas

Chemistry(all)
Chemical Engineering(all)
Materials Chemistry

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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.",

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