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Title: Materials Data on Cs3B12H12Br by Materials Project

Abstract

Cs3B12H12Br crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded to ten H+0.83+ and two equivalent Br1- atoms to form a mixture of distorted corner and face-sharing CsH10Br2 cuboctahedra. There are a spread of Cs–H bond distances ranging from 3.17–3.46 Å. Both Cs–Br bond lengths are 3.66 Å. There are two inequivalent B1- sites. In the first B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.20 Å. In the second B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.21 Å. There are two inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to two equivalent Cs1+ and one B1- atom. In the second H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to three equivalent Cs1+ and one B1- atom. Br1- is bonded to six equivalent Cs1+ atoms to form corner-sharing BrCs6 octahedra. The corner-sharing octahedral tilt angles are 0°.

Publication Date:
Other Number(s):
mp-542819
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; Cs3B12H12Br; B-Br-Cs-H
OSTI Identifier:
1266743
DOI:
10.17188/1266743

Citation Formats

The Materials Project. Materials Data on Cs3B12H12Br by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266743.
The Materials Project. Materials Data on Cs3B12H12Br by Materials Project. United States. doi:10.17188/1266743.
The Materials Project. 2020. "Materials Data on Cs3B12H12Br by Materials Project". United States. doi:10.17188/1266743. https://www.osti.gov/servlets/purl/1266743. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1266743,
title = {Materials Data on Cs3B12H12Br by Materials Project},
author = {The Materials Project},
abstractNote = {Cs3B12H12Br crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded to ten H+0.83+ and two equivalent Br1- atoms to form a mixture of distorted corner and face-sharing CsH10Br2 cuboctahedra. There are a spread of Cs–H bond distances ranging from 3.17–3.46 Å. Both Cs–Br bond lengths are 3.66 Å. There are two inequivalent B1- sites. In the first B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.20 Å. In the second B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.21 Å. There are two inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to two equivalent Cs1+ and one B1- atom. In the second H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to three equivalent Cs1+ and one B1- atom. Br1- is bonded to six equivalent Cs1+ atoms to form corner-sharing BrCs6 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1266743},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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