Synthesis, structure, and high-temperature thermoelectric properties of boron-doped Ba8Al14Si31 clathrate I phases

Cathie L Condron; Susan M Kauzlarich; Teruyuki Ikeda; G Jeffrey Snyder; Frank Haarmann; Peter Jeglic

doi:10.1021/ic800772m

Synthesis, structure, and high-temperature thermoelectric properties of boron-doped Ba8Al14Si31 clathrate I phases

Inorg Chem. 2008 Sep 15;47(18):8204-12. doi: 10.1021/ic800772m. Epub 2008 Aug 19.

Authors

Cathie L Condron¹, Susan M Kauzlarich, Teruyuki Ikeda, G Jeffrey Snyder, Frank Haarmann, Peter Jeglic

Affiliation

¹ Department of Chemistry, University of California, One Shields Ave., Davis, California 95616, USA.

PMID: 18710218
DOI: 10.1021/ic800772m

Abstract

Single crystals of boron-doped Ba8Al14Si31 clathrate I phase were prepared using Al flux growth. The structure and elemental composition of the samples were characterized by single-crystal and powder X-ray diffraction; elemental analysis; and multinuclear (27)Al, (11)B, and (29)Si solid-state NMR. The samples' compositions of Ba8B0.17Al14Si31, Ba8B0.19Al15Si31, and Ba8B0.32Al14Si31 were consistent with the framework-deficient clathrate I structure Ba8Al(x)Si(42-3/4x)cube(4-1/4x) (x = 14, cube = lattice defect). Solid-state NMR provides further evidence for boron doped into the framework structure. Temperature-dependent resistivity indicates metallic behavior, and the negative Seebeck coefficient indicates that transport processes are dominated by electrons. Thermal conductivity is low, but not significantly lower than that observed in the undoped Ba8Al14Si31 prepared in the same manner.