Synthesis, structure, and transport properties of BaCu -Au P clathrate solid solution

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Authors
Wang, Jian
Voyles, Jackson
Grzybowski, Scott
Kovnir, Kirill
Issue Date
2020-02-03
Type
Article
Language
en_US
Keywords
Atoms , Barium alloys , Binary alloys , Copper alloys , Crystal atomic structure , Gold , Hydrates , Single crystals , Solid solutions , Thermal conductivity
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Abstract

A new clathrate solid solution BaCu − AuP (x = 4, 8, 12) was synthesized by a high-temperature solid-state annealing method. The crystal structures of BaCu − AuP were determined by single crystal x-ray diffraction. This clathrate solid solution crystallizes in the orthorhombic superstructure of clathrate-I type with 23 crystallographically independent framework sites, eight of them are occupied by Au/Cu and 15 are exclusively occupied by P atoms. The distribution of Au and Cu atoms over these eight framework sites is not random with a clear preference for Au to occupy the largest (Au/Cu)P tetrahedra in the framework. The thermal stability and thermoelectric properties of the BaCu − AuP solid solution were evaluated. Low thermal conductivity was achieved for BaCu − AuP due to the combination of the host–guest crystal structure with rattling Ba atoms with the presence of heavy Au atoms and substitutional Cu/Au disorder in the clathrate framework.

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Wang, Jian; Voyles, Jackson; Grzybowski, Scott; Kovnir, Kirill A. 2020. Synthesis, structure, and transport properties of Ba8Cu16 -x Au x P30 clathrate solid solution. Journal of Applied Physics 127:5:art. no. 055104
Publisher
American Institute of Physics Inc.
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ISSN
0021-8979
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