Thermoelectric properties of a compound are defined by its crystal structure and charge carrier concentration. Adjustment of the valence electron concentration in clathrate thermoelectric Ba8M16P30 by partial substitution of Zn for M results in a series of structural transformation from orthorhombic to cubic to rhombohedral symmetry. Detailed analysis of these transformations and associated re-distribution of Zn and Cu atoms over framework positions by X-ray and neutron powder and single crystal diffraction will be presented. The correlation between crystal structure and thermoelectric properties will be discussed.

Chemistry of Ba8M16P30 (M= Cu, Au) clathrates: Phase transformations induced by electron doping

248th National Meeting (2014)

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