Crystal structure refinement of Cu6O8YCl by powder neutron diffraction

Kenji Kawashima, Kazumasa Horigane, Kenji Ohoyama, Jun Akimitsu

Research output: Contribution to journalArticle

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Abstract

We report the crystal structure parameters of clathrate-type copper-oxide Cu6O8YCl, which belongs to the Cu6O8MX (M cation, X anion) family, investigated by the powder neutron diffraction technique and the Rietveld method. The crystal structure of Cu6O8YCl was identified to be a cubic structure with the space group Fmm. The Cl atom is located at the 4a site, which is the center position of the Cu6O8 cage, and the Y atom occupies the 4b site in the cuboid space. The Y and Cl atoms have anomalously large atomic displacement parameters (Uiso) at room temperature, which suggests that Y and Cl atoms respectively present in a cuboid and in a Cu6O8 cage exhibit intensive motion such as rattling, as recently observed for clathrate compounds.

Original languageEnglish
Article number012129
JournalJournal of Physics: Conference Series
Volume391
Issue number1
DOIs
Publication statusPublished - 2012
Externally publishedYes

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neutron diffraction
crystal structure
clathrates
atoms
copper oxides
anions
cations
room temperature

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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Crystal structure refinement of Cu6O8YCl by powder neutron diffraction. / Kawashima, Kenji; Horigane, Kazumasa; Ohoyama, Kenji; Akimitsu, Jun.

In: Journal of Physics: Conference Series, Vol. 391, No. 1, 012129, 2012.

Research output: Contribution to journalArticle

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