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Title: Materials Data on Cs2AgAuCl6 by Materials Project

Abstract

Cs2AuAgCl6 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 AgCl6 octahedra. All Cs–Cl bond lengths are 3.69 Å. Au3+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.58 Å. Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 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 Ag–Cl bond lengths are 2.65 Å. Cl1- is bonded to four equivalent Cs1+, one Au3+, and one Ag1+ atom to form a mixture of distorted edge, face, and corner-sharing ClCs4AgAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

Authors:
Publication Date:
Other Number(s):
mp-568448
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; Cs2AgAuCl6; Ag-Au-Cl-Cs
OSTI Identifier:
1274443
DOI:
https://doi.org/10.17188/1274443

Citation Formats

The Materials Project. Materials Data on Cs2AgAuCl6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274443.
The Materials Project. Materials Data on Cs2AgAuCl6 by Materials Project. United States. doi:https://doi.org/10.17188/1274443
The Materials Project. 2020. "Materials Data on Cs2AgAuCl6 by Materials Project". United States. doi:https://doi.org/10.17188/1274443. https://www.osti.gov/servlets/purl/1274443. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1274443,
title = {Materials Data on Cs2AgAuCl6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2AuAgCl6 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 AgCl6 octahedra. All Cs–Cl bond lengths are 3.69 Å. Au3+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.58 Å. Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 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 Ag–Cl bond lengths are 2.65 Å. Cl1- is bonded to four equivalent Cs1+, one Au3+, and one Ag1+ atom to form a mixture of distorted edge, face, and corner-sharing ClCs4AgAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.},
doi = {10.17188/1274443},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}