Synthesis, structure, and transport properties of Ba$_8$Cu$_{16}$ -$_x$Au$_x$ P$_{30}$ clathrate solid solution
Wang, Jian Voyles, Jackson Grzybowski, Scott Kovnir, Kirill
Wang, Jian
Voyles, Jackson
Grzybowski, Scott
Kovnir, Kirill
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2020-02-03
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Article
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Atoms,Barium alloys,Binary alloys,Copper alloys,Crystal atomic structure,Gold,Hydrates,Single crystals,Solid solutions,Thermal conductivity
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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
Abstract
A new clathrate solid solution Ba$_8$Cu$_{16}$ − $_x$Au$_x$P$_{30}$ (x = 4, 8, 12) was synthesized by a high-temperature solid-state annealing method. The crystal structures of Ba$_8$Cu$_{16}$ − $_x$Au$_x$P$_{30}$ 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$_4$ tetrahedra in the framework. The thermal stability and thermoelectric properties of the Ba$_8$Cu$_{16}$ − $_x$Au$_x$P$_{30}$ solid solution were evaluated. Low thermal conductivity was achieved for Ba$_8$Cu$_{16}$ − $_x$Au$_x$P$_{30}$ 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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American Institute of Physics Inc.
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Journal of Applied Physics;v.127:no.5:art. no.055104
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0021-8979