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Please use this identifier to cite or link to this item: http://apo.ansto.gov.au/dspace/handle/10238/5481

Title: Combined X-ray and neutron diffraction study of vacancies and disorder in the dimorphic clathrate Ba8Ga16Sn30 of type I and VIII
Authors: Christensen, S
Avila, MA
Suekuni, K
Piltz, R
Takabatake, T
Christensen, M
Keywords: X-RAY LASERS
X-RAY DIFFRACTION
NEUTRONS
NEUTRON DIFFRACTION
CRYSTALS
ENTROPY
Issue Date: 1-Jan-2013
Publisher: ROYAL SOCIETY OF CHEMISTRY
Citation: Christensen, S., Avila, M. A., Suekuni, K., Piltz, R., Takabatake, T., & Christensen, M. (2013). Combined X-ray and neutron diffraction study of vacancies and disorder in the dimorphic clathrate Ba8Ga16Sn30 of type I and VIII. Dalton Transactions, 42(41), 14766-14775.
Abstract: We report detailed structural investigations of the dimorphic clathrate Ba8Ga16Sn30 that crystallizes in both type I and VIII clathrate structures. Single crystals of type I and VIII have been examined using single crystal X-ray and Laue neutron diffraction in the temperature range T = 10 K-500 K. The utilization of both X-ray and neutron diffraction gives a unique ability to reveal the occurrence of minute vacancy occupancies in the host structure. The vacancies are shown to be located on the 6c (type I) and 24g (type VIII) framework sites. Largest vacancy densities are observed for type I p-Ba8Ga16Sn30, 1.3(4)%, and type VIII n-Ba8Ga16Sn30, 0.7(2)%. The relation between guest atom disorder and occurrence of glasslike thermal conductivity in intermetallic clathrates was also investigated. In type VIII Ba8Ga16Sn30 neither n-type (crystalline thermal conductivity) nor p-type (glasslike thermal conductivity) showed any significant disorder of the guest atoms; they do however show anharmonic motion. The glasslike thermal conductivity of p-type Ba8Ga16Sn30 is interpretable as a result of higher effective mass of p-type charge-carriers affecting phonon scattering. In type I Ba8Ga16Sn30 guest atoms are highly disordered for both carrier types and samples of both charge carrier types have glasslike thermal conductivity. © 2013, Royal Society of Chemistry.
URI: http://dx.doi.org/10.1039/c3dt51328a
http://apo.ansto.gov.au/dspace/handle/10238/5481
ISSN: 1477-9226
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