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Title: Materials Data on Cs2IBrCl6 by Materials Project

Abstract

Cs2ICl6Br crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four hydrobromic acid molecules and one Cs2ICl6 framework. In the Cs2ICl6 framework, 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, and faces with four equivalent ICl6 octahedra. All Cs–Cl bond lengths are 4.03 Å. I1- is bonded to six equivalent Cl1- atoms to form ICl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All I–Cl bond lengths are 2.59 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one I1- atom.

Publication Date:
Other Number(s):
mp-992141
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; Cs2IBrCl6; Br-Cl-Cs-I
OSTI Identifier:
1316984
DOI:
https://doi.org/10.17188/1316984

Citation Formats

The Materials Project. Materials Data on Cs2IBrCl6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1316984.
The Materials Project. Materials Data on Cs2IBrCl6 by Materials Project. United States. doi:https://doi.org/10.17188/1316984
The Materials Project. 2020. "Materials Data on Cs2IBrCl6 by Materials Project". United States. doi:https://doi.org/10.17188/1316984. https://www.osti.gov/servlets/purl/1316984. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1316984,
title = {Materials Data on Cs2IBrCl6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2ICl6Br crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four hydrobromic acid molecules and one Cs2ICl6 framework. In the Cs2ICl6 framework, 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, and faces with four equivalent ICl6 octahedra. All Cs–Cl bond lengths are 4.03 Å. I1- is bonded to six equivalent Cl1- atoms to form ICl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All I–Cl bond lengths are 2.59 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one I1- atom.},
doi = {10.17188/1316984},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}