Crystal structure refinement of a type-I clathrate compound Ba 8Ge43 with an ordered arrangement of germanium vacancies

Norihiko L. Okamoto, Katsushi Tanaka, Haruyuki Inui

Research output: Contribution to journalArticlepeer-review

25 Citations (Scopus)

Abstract

The crystal structure of a type-I clathrate compound Ba8Ge 43 with an ordered arrangement of vacancies has been investigated by synchrotron X-ray diffraction. Ba8Ge43 possesses a large cubic unit cell with a lattice parameter twice that of the usual type-I clathrate structure due to an ordered arrangement of Ge vacancies. The space group is Ia3̄d, which is different from that of the usual type-I clathrate structure (Pm3̄n). Ge vacancies occupy exclusively the 24c sites, which correspond to half the 6c sites in the usual parent type-I clathrate structure. The atomic coordinates and isotropic atomic displacement parameters for the Ba and Ge atoms are determined through Rietveld refinement with synchrotron X-ray data.

Original languageEnglish
Pages (from-to)173-178
Number of pages6
JournalActa Materialia
Volume54
Issue number1
DOIs
Publication statusPublished - 2006 Jan
Externally publishedYes

Keywords

  • Superlattice structure
  • Synchrotron powder X-ray diffraction
  • Thermoelectric material
  • Vacancy ordering
  • Zintl-Klemm's concept

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Polymers and Plastics
  • Metals and Alloys

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