Synthesis, structure, and transport properties of Ba8Cu16 – xAuxP30 clathrate solid solution

Wang, Jian; Voyles, Jackson; Grzybowski, Scott; Kovnir, Kirill

doi:10.1063/1.5134080

Title: Synthesis, structure, and transport properties of Ba₈Cu_{16 – x}Au_xP₃₀ clathrate solid solution

Journal Article · 03 February 2020 · Journal of Applied Physics

DOI: https://doi.org/10.1063/1.5134080 · OSTI ID:1599456

^[1]; Voyles, Jackson ^[2]; Grzybowski, Scott ^[2];

^[1]

Iowa State Univ., Ames, IA (United States); Ames Lab., Ames, IA (United States)
Iowa State Univ., Ames, IA (United States)

In this work, a new clathrate solid solution Ba₈Cu_{16 –}_xAu_xP₃₀ (x = 4, 8, 12) was synthesized by a high-temperature solid-state annealing method. The crystal structures of Ba₈Cu_{16 –}_xAu_xP₃₀ 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)P₄ tetrahedra in the framework. The thermal stability and thermoelectric properties of the Ba₈Cu_{16 –}_xAu_xP₃₀ solid solution were evaluated. Low thermal conductivity was achieved for Ba₈Cu_{16 –}_xAu_xP₃₀ 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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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

Grant/Contract Number:: SC0008931; AC02-06CH11357

OSTI ID:: 1599456

Alternate ID(s):: OSTI ID: 1596889

Journal Information:: Journal of Applied Physics, Vol. 127, Issue 5; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: ENGLISH

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Cited by: 5 works

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