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Title: Materials Data on Cs8Ga11Cl by Materials Project

Abstract

Cs8Ga11Cl crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 1-coordinate geometry to seven Ga and one Cl atom. There are a spread of Cs–Ga bond distances ranging from 3.77–4.28 Å. The Cs–Cl bond length is 3.56 Å. In the second Cs site, Cs is bonded in a 1-coordinate geometry to nine Ga and one Cl atom. There are a spread of Cs–Ga bond distances ranging from 3.98–4.35 Å. The Cs–Cl bond length is 3.82 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Cs and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.69–2.97 Å. In the second Ga site, Ga is bonded to six equivalent Cs and six Ga atoms to form a mixture of distorted edge and face-sharing GaCs6Ga6 cuboctahedra. All Ga–Ga bond lengths are 2.71 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Cs and four Ga atoms. The Ga–Ga bond length is 2.78 Å. Cl is bonded in a body-centered cubic geometry tomore » eight Cs atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1202213
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; Cs8Ga11Cl; Cl-Cs-Ga
OSTI Identifier:
1708282
DOI:
https://doi.org/10.17188/1708282

Citation Formats

The Materials Project. Materials Data on Cs8Ga11Cl by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1708282.
The Materials Project. Materials Data on Cs8Ga11Cl by Materials Project. United States. doi:https://doi.org/10.17188/1708282
The Materials Project. 2020. "Materials Data on Cs8Ga11Cl by Materials Project". United States. doi:https://doi.org/10.17188/1708282. https://www.osti.gov/servlets/purl/1708282. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1708282,
title = {Materials Data on Cs8Ga11Cl by Materials Project},
author = {The Materials Project},
abstractNote = {Cs8Ga11Cl crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 1-coordinate geometry to seven Ga and one Cl atom. There are a spread of Cs–Ga bond distances ranging from 3.77–4.28 Å. The Cs–Cl bond length is 3.56 Å. In the second Cs site, Cs is bonded in a 1-coordinate geometry to nine Ga and one Cl atom. There are a spread of Cs–Ga bond distances ranging from 3.98–4.35 Å. The Cs–Cl bond length is 3.82 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Cs and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.69–2.97 Å. In the second Ga site, Ga is bonded to six equivalent Cs and six Ga atoms to form a mixture of distorted edge and face-sharing GaCs6Ga6 cuboctahedra. All Ga–Ga bond lengths are 2.71 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Cs and four Ga atoms. The Ga–Ga bond length is 2.78 Å. Cl is bonded in a body-centered cubic geometry to eight Cs atoms.},
doi = {10.17188/1708282},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}