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

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, Yoshihiro Kubozono, M. J. Rosseinsky

Research Institute for Interdisciplinary Science

Research output: Contribution to journal › Article

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

Fingerprint

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

Claridge, J. B., Kubozono, Y., & Rosseinsky, M. J. (2003). A complex fulleride superstructure-decoupling cation vacancy and anion orientational ordering in Ca_3+xC₆₀ with maximum entropy data analysis. Chemistry of Materials, 15(9), 1830-1839. https://doi.org/10.1021/cm020171y

A complex fulleride superstructure-decoupling cation vacancy and anion orientational ordering in Ca_3+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 journal › Article

Claridge, JB, Kubozono, Y & Rosseinsky, MJ 2003, 'A complex fulleride superstructure-decoupling cation vacancy and anion orientational ordering in Ca_3+xC₆₀ with maximum entropy data analysis', Chemistry of Materials, vol. 15, no. 9, pp. 1830-1839. https://doi.org/10.1021/cm020171y

Claridge JB, Kubozono Y, Rosseinsky MJ. A complex fulleride superstructure-decoupling cation vacancy and anion orientational ordering in Ca_3+xC₆₀ with maximum entropy data analysis. Chemistry of Materials. 2003 May 6;15(9):1830-1839. https://doi.org/10.1021/cm020171y

Claridge, J. B. ; Kubozono, Yoshihiro ; Rosseinsky, M. J. / A complex fulleride superstructure-decoupling cation vacancy and anion orientational ordering in Ca_3+xC₆₀ with maximum entropy data analysis. In: Chemistry of Materials. 2003 ; Vol. 15, No. 9. pp. 1830-1839.

@article{bb240ce7e8bc4177875a78eda0899698,

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

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.",

author = "Claridge, {J. B.} and Yoshihiro Kubozono and Rosseinsky, {M. J.}",

year = "2003",

month = "5",

day = "6",

doi = "10.1021/cm020171y",

language = "English",

volume = "15",

pages = "1830--1839",

journal = "Chemistry of Materials",

issn = "0897-4756",

publisher = "American Chemical Society",

number = "9",

}

TY - JOUR

T1 - A complex fulleride superstructure-decoupling cation vacancy and anion orientational ordering in Ca3+xC60 with maximum entropy data analysis

AU - Claridge, J. B.

AU - Kubozono, Yoshihiro

AU - Rosseinsky, M. J.

PY - 2003/5/6

Y1 - 2003/5/6

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0038753799&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0038753799&partnerID=8YFLogxK

U2 - 10.1021/cm020171y

DO - 10.1021/cm020171y

M3 - Article

VL - 15

SP - 1830

EP - 1839

JO - Chemistry of Materials

JF - Chemistry of Materials

SN - 0897-4756

IS - 9

ER -

Access to Document

10.1021/cm020171y