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Title: Materials Data on Cs2ErAuCl6 by Materials Project

Abstract

Cs2ErAuCl6 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 ErCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All Cs–Cl bond lengths are 3.83 Å. Er3+ is bonded to six equivalent Cl1- atoms to form ErCl6 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 Er–Cl bond lengths are 2.62 Å. Au1+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent ErCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.79 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Cs1+, one Er3+, and one Au1+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1112928
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; Cs2ErAuCl6; Au-Cl-Cs-Er
OSTI Identifier:
1712023
DOI:
https://doi.org/10.17188/1712023

Citation Formats

The Materials Project. Materials Data on Cs2ErAuCl6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1712023.
The Materials Project. Materials Data on Cs2ErAuCl6 by Materials Project. United States. doi:https://doi.org/10.17188/1712023
The Materials Project. 2020. "Materials Data on Cs2ErAuCl6 by Materials Project". United States. doi:https://doi.org/10.17188/1712023. https://www.osti.gov/servlets/purl/1712023. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1712023,
title = {Materials Data on Cs2ErAuCl6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2ErAuCl6 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 ErCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All Cs–Cl bond lengths are 3.83 Å. Er3+ is bonded to six equivalent Cl1- atoms to form ErCl6 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 Er–Cl bond lengths are 2.62 Å. Au1+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent ErCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.79 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Cs1+, one Er3+, and one Au1+ atom.},
doi = {10.17188/1712023},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}