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Journal of Electronic Materials

, Volume 40, Issue 5, pp 589–596 | Cite as

Single-Crystal Investigations on Quaternary Clathrates Ba8Cu5Si x Ge41−x (x = 6, 18, 41)

  • X. Yan
  • A. Grytsiv
  • G. Giester
  • E. Bauer
  • P. Rogl
  • S. PaschenEmail author
Article

Abstract

Type I clathrates have been considered as promising thermoelectric materials due to their special structural characteristics: the “rattling” guest atoms in the larger of the two cages of the clathrate I structure are frequently held responsible for the low lattice thermal conductivity. By single-crystal x-ray diffraction, we investigated the quaternary clathrates Ba8Cu5Si x Ge41−x (x = 6, 18, 41). Rietveld refinements confirmed that the clathrates in this system crystallize with cubic primitive symmetry, in the type I clathrate structure, and that no phase transitions occur in the temperature range investigated (100 K to 300 K). We derive the concentration dependencies of the Debye temperature, the Einstein temperatures, the static disorder parameters, and the size of the two cages and argue that these dependencies underpin the previously assumed different bonding character of the Ba guest atoms in the larger and smaller cages. The linear thermal expansion coefficients for the samples are derived.

Keywords

Clathrate single-crystal x-ray diffraction cage size thermal expansion coefficient 

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Copyright information

© TMS 2010

Authors and Affiliations

  • X. Yan
    • 1
    • 2
  • A. Grytsiv
    • 2
  • G. Giester
    • 3
  • E. Bauer
    • 1
  • P. Rogl
    • 2
  • S. Paschen
    • 1
    Email author
  1. 1.Institute of Solid State PhysicsVienna University of TechnologyViennaAustria
  2. 2.Institute of Physical ChemistryUniversity of ViennaViennaAustria
  3. 3.Institute of Mineralogy and CrystallographyUniversity of ViennaViennaAustria

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