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

Abstract

In this work, a new clathrate solid solution Ba8Cu16 – xAuxP30 (x = 4, 8, 12) was synthesized by a high-temperature solid-state annealing method. The crystal structures of Ba8Cu16 – xAuxP30 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 Ba8Cu16 – xAuxP30 solid solution were evaluated. Low thermal conductivity was achieved for Ba8Cu16 – xAuxP30 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.

Authors:
ORCiD logo [1];  [2];  [2]; ORCiD logo [1]
  1. Iowa State Univ., Ames, IA (United States); Ames Lab., Ames, IA (United States)
  2. Iowa State Univ., Ames, IA (United States)
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
OSTI Identifier:
1599456
Alternate Identifier(s):
OSTI ID: 1596889
Grant/Contract Number:  
SC0008931; AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 127; Journal Issue: 5; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
ENGLISH
Subject:
36 MATERIALS SCIENCE

Citation Formats

Wang, Jian, Voyles, Jackson, Grzybowski, Scott, and Kovnir, Kirill. Synthesis, structure, and transport properties of Ba8Cu16 – xAuxP30 clathrate solid solution. United States: N. p., 2020. Web. doi:10.1063/1.5134080.
Wang, Jian, Voyles, Jackson, Grzybowski, Scott, & Kovnir, Kirill. Synthesis, structure, and transport properties of Ba8Cu16 – xAuxP30 clathrate solid solution. United States. https://doi.org/10.1063/1.5134080
Wang, Jian, Voyles, Jackson, Grzybowski, Scott, and Kovnir, Kirill. Mon . "Synthesis, structure, and transport properties of Ba8Cu16 – xAuxP30 clathrate solid solution". United States. https://doi.org/10.1063/1.5134080. https://www.osti.gov/servlets/purl/1599456.
@article{osti_1599456,
title = {Synthesis, structure, and transport properties of Ba8Cu16 – xAuxP30 clathrate solid solution},
author = {Wang, Jian and Voyles, Jackson and Grzybowski, Scott and Kovnir, Kirill},
abstractNote = {In this work, a new clathrate solid solution Ba8Cu16 – xAuxP30 (x = 4, 8, 12) was synthesized by a high-temperature solid-state annealing method. The crystal structures of Ba8Cu16 – xAuxP30 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 Ba8Cu16 – xAuxP30 solid solution were evaluated. Low thermal conductivity was achieved for Ba8Cu16 – xAuxP30 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.},
doi = {10.1063/1.5134080},
journal = {Journal of Applied Physics},
number = 5,
volume = 127,
place = {United States},
year = {2020},
month = {2}
}

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