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Title: Materials Data on Cs2CuAuCl6 by Materials Project

Abstract

Cs2AuCuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent AuCl6 octahedra, and faces with four equivalent CuCl6 octahedra. All Cs–Cl bond lengths are 3.60 Å. Au3+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.62 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.47 Å. Cl1- is bonded to four equivalent Cs1+, one Au3+, and one Cu1+ atom to form a mixture of distorted face, edge, and corner-sharing ClCs4CuAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

Authors:
Publication Date:
Other Number(s):
mp-1113490
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Cs2CuAuCl6; Au-Cl-Cs-Cu
OSTI Identifier:
1732027
DOI:
https://doi.org/10.17188/1732027

Citation Formats

The Materials Project. Materials Data on Cs2CuAuCl6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732027.
The Materials Project. Materials Data on Cs2CuAuCl6 by Materials Project. United States. doi:https://doi.org/10.17188/1732027
The Materials Project. 2020. "Materials Data on Cs2CuAuCl6 by Materials Project". United States. doi:https://doi.org/10.17188/1732027. https://www.osti.gov/servlets/purl/1732027. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1732027,
title = {Materials Data on Cs2CuAuCl6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2AuCuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent AuCl6 octahedra, and faces with four equivalent CuCl6 octahedra. All Cs–Cl bond lengths are 3.60 Å. Au3+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.62 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.47 Å. Cl1- is bonded to four equivalent Cs1+, one Au3+, and one Cu1+ atom to form a mixture of distorted face, edge, and corner-sharing ClCs4CuAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.},
doi = {10.17188/1732027},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}