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Title: Materials Data on CsVBr3 by Materials Project

Abstract

CsVBr3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with six equivalent CsBr12 cuboctahedra, corners with six equivalent VBr6 octahedra, faces with eight equivalent CsBr12 cuboctahedra, and faces with six equivalent VBr6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are six shorter (3.87 Å) and six longer (4.06 Å) Cs–Br bond lengths. V2+ is bonded to six equivalent Br1- atoms to form VBr6 octahedra that share corners with six equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with two equivalent VBr6 octahedra. All V–Br bond lengths are 2.65 Å. Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent V2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-23038
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; CsVBr3; Br-Cs-V
OSTI Identifier:
1199185
DOI:
https://doi.org/10.17188/1199185

Citation Formats

The Materials Project. Materials Data on CsVBr3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199185.
The Materials Project. Materials Data on CsVBr3 by Materials Project. United States. doi:https://doi.org/10.17188/1199185
The Materials Project. 2020. "Materials Data on CsVBr3 by Materials Project". United States. doi:https://doi.org/10.17188/1199185. https://www.osti.gov/servlets/purl/1199185. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1199185,
title = {Materials Data on CsVBr3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsVBr3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with six equivalent CsBr12 cuboctahedra, corners with six equivalent VBr6 octahedra, faces with eight equivalent CsBr12 cuboctahedra, and faces with six equivalent VBr6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are six shorter (3.87 Å) and six longer (4.06 Å) Cs–Br bond lengths. V2+ is bonded to six equivalent Br1- atoms to form VBr6 octahedra that share corners with six equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with two equivalent VBr6 octahedra. All V–Br bond lengths are 2.65 Å. Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent V2+ atoms.},
doi = {10.17188/1199185},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}