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Title: Materials Data on BaAuCl by Materials Project

Abstract

BaAuCl is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent Au1- and four equivalent Cl1- atoms to form a mixture of distorted face and corner-sharing BaAu6Cl4 tetrahedra. All Ba–Au bond lengths are 3.70 Å. All Ba–Cl bond lengths are 3.21 Å. Au1- is bonded to six equivalent Ba2+ atoms to form distorted AuBa6 octahedra that share corners with six equivalent AuBa6 octahedra, corners with twelve equivalent ClBa4 tetrahedra, edges with twelve equivalent AuBa6 octahedra, and faces with four equivalent ClBa4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded to four equivalent Ba2+ atoms to form ClBa4 tetrahedra that share corners with twelve equivalent AuBa6 octahedra, corners with twelve equivalent ClBa4 tetrahedra, and faces with four equivalent AuBa6 octahedra. The corner-sharing octahedral tilt angles are 55°.

Publication Date:
Other Number(s):
mp-1100397
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; BaAuCl; Au-Ba-Cl
OSTI Identifier:
1726802
DOI:
https://doi.org/10.17188/1726802

Citation Formats

The Materials Project. Materials Data on BaAuCl by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1726802.
The Materials Project. Materials Data on BaAuCl by Materials Project. United States. doi:https://doi.org/10.17188/1726802
The Materials Project. 2020. "Materials Data on BaAuCl by Materials Project". United States. doi:https://doi.org/10.17188/1726802. https://www.osti.gov/servlets/purl/1726802. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1726802,
title = {Materials Data on BaAuCl by Materials Project},
author = {The Materials Project},
abstractNote = {BaAuCl is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent Au1- and four equivalent Cl1- atoms to form a mixture of distorted face and corner-sharing BaAu6Cl4 tetrahedra. All Ba–Au bond lengths are 3.70 Å. All Ba–Cl bond lengths are 3.21 Å. Au1- is bonded to six equivalent Ba2+ atoms to form distorted AuBa6 octahedra that share corners with six equivalent AuBa6 octahedra, corners with twelve equivalent ClBa4 tetrahedra, edges with twelve equivalent AuBa6 octahedra, and faces with four equivalent ClBa4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded to four equivalent Ba2+ atoms to form ClBa4 tetrahedra that share corners with twelve equivalent AuBa6 octahedra, corners with twelve equivalent ClBa4 tetrahedra, and faces with four equivalent AuBa6 octahedra. The corner-sharing octahedral tilt angles are 55°.},
doi = {10.17188/1726802},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}