Structure and thermoelectric characterization of Ba8Al 14Si31

Cathie L. Condron, J. Martin, G. S. Nolas, Paula M B Piccoli, Arthur J. Schultz, Susan M. Kauzlarich

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75 Scopus citations


A molten Al flux method was used to grow single crystals of the type I clathrate compound Ba8Al14Si31. Single-crystal neutron diffraction data for Ba8Al14Si31 were collected at room temperature using the SCD instrument at the Intense Pulsed Neutron Source, Argonne National Laboratory. Single-crystal neutron diffraction of Ba8Al14Si31 confirms that the Al partially occupies all of the framework sites (R1 = 0.0435, wR2 = 0.0687). Stoichiometry was determined by electron microprobe analysis, density measurements, and neutron diffraction analysis. Solid-state 27Al NMR provides additional evidence for site preferences within the framework. This phase is best described as a framework-deficient solid solution Ba8Al 14Si31, with the general formula, Ba8Al xSi42-3/4x[]4-1/4x ([] indicates lattice defects). DSC measurements and powder X-ray diffraction data indicate that this is a congruently melting phase at 1416 K. Temperature-dependent resistivity reveals metallic behavior. The negative Seebeck coefficient indicates transport processes dominated by electrons as carriers.

Original languageEnglish (US)
Pages (from-to)9381-9386
Number of pages6
JournalInorganic Chemistry
Issue number23
StatePublished - Nov 13 2006

ASJC Scopus subject areas

  • Inorganic Chemistry


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