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Title: Materials Data on Cs(BBr)6 by Materials Project

Abstract

Cs(BBr)6 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Cs(BBr)6 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded to twelve Br atoms to form distorted edge-sharing CsBr12 cuboctahedra. There are a spread of Cs–Br bond distances ranging from 3.86–4.05 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to six Br atoms. There are three shorter (3.80 Å) and three longer (3.86 Å) Cs–Br bond lengths. There are four inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one Br atom. The B–Br bond length is 1.96 Å. In the second B site, B is bonded in a distorted single-bond geometry to one Br atom. The B–Br bond length is 1.97 Å. In the third B site, B is bonded in a distorted single-bond geometry to one Br atom. The B–Br bond length is 1.96 Å. In the fourth B site, B is bonded in a distorted single-bond geometry to one Br atom. The B–Br bond length is 1.97 Å. There are four inequivalent Br sites. Inmore » the first Br site, Br is bonded in a distorted single-bond geometry to two Cs and one B atom. In the second Br site, Br is bonded in a single-bond geometry to two equivalent Cs and one B atom. In the third Br site, Br is bonded in a single-bond geometry to one Cs and one B atom. In the fourth Br site, Br is bonded in a single-bond geometry to one Cs and one B atom.« less

Publication Date:
Other Number(s):
mp-569897
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; Cs(BBr)6; B-Br-Cs
OSTI Identifier:
1275326
DOI:
10.17188/1275326

Citation Formats

The Materials Project. Materials Data on Cs(BBr)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275326.
The Materials Project. Materials Data on Cs(BBr)6 by Materials Project. United States. doi:10.17188/1275326.
The Materials Project. 2020. "Materials Data on Cs(BBr)6 by Materials Project". United States. doi:10.17188/1275326. https://www.osti.gov/servlets/purl/1275326. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1275326,
title = {Materials Data on Cs(BBr)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs(BBr)6 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Cs(BBr)6 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded to twelve Br atoms to form distorted edge-sharing CsBr12 cuboctahedra. There are a spread of Cs–Br bond distances ranging from 3.86–4.05 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to six Br atoms. There are three shorter (3.80 Å) and three longer (3.86 Å) Cs–Br bond lengths. There are four inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to one Br atom. The B–Br bond length is 1.96 Å. In the second B site, B is bonded in a distorted single-bond geometry to one Br atom. The B–Br bond length is 1.97 Å. In the third B site, B is bonded in a distorted single-bond geometry to one Br atom. The B–Br bond length is 1.96 Å. In the fourth B site, B is bonded in a distorted single-bond geometry to one Br atom. The B–Br bond length is 1.97 Å. There are four inequivalent Br sites. In the first Br site, Br is bonded in a distorted single-bond geometry to two Cs and one B atom. In the second Br site, Br is bonded in a single-bond geometry to two equivalent Cs and one B atom. In the third Br site, Br is bonded in a single-bond geometry to one Cs and one B atom. In the fourth Br site, Br is bonded in a single-bond geometry to one Cs and one B atom.},
doi = {10.17188/1275326},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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