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Title: Materials Data on CsGeBr3 by Materials Project

Abstract

CsGeBr3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent GeBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 3.98–4.24 Å. Ge2+ is bonded to six Br1- atoms to form GeBr6 octahedra that share corners with six equivalent GeBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ge–Br bond distances ranging from 2.57–3.22 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Ge2+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and two equivalent Ge2+ atoms.

Publication Date:
Other Number(s):
mp-642739
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; CsGeBr3; Br-Cs-Ge
OSTI Identifier:
1280157
DOI:
10.17188/1280157

Citation Formats

The Materials Project. Materials Data on CsGeBr3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280157.
The Materials Project. Materials Data on CsGeBr3 by Materials Project. United States. doi:10.17188/1280157.
The Materials Project. 2020. "Materials Data on CsGeBr3 by Materials Project". United States. doi:10.17188/1280157. https://www.osti.gov/servlets/purl/1280157. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1280157,
title = {Materials Data on CsGeBr3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsGeBr3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs1+ is bonded to twelve Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent GeBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 3.98–4.24 Å. Ge2+ is bonded to six Br1- atoms to form GeBr6 octahedra that share corners with six equivalent GeBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ge–Br bond distances ranging from 2.57–3.22 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Ge2+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and two equivalent Ge2+ atoms.},
doi = {10.17188/1280157},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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