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Title: Materials Data on CsScBr3 by Materials Project

Abstract

CsScBr3 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 ScBr6 octahedra, faces with eight equivalent CsBr12 cuboctahedra, and faces with six equivalent ScBr6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are six shorter (3.93 Å) and six longer (4.02 Å) Cs–Br bond lengths. Sc2+ is bonded to six equivalent Br1- atoms to form ScBr6 octahedra that share corners with six equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with two equivalent ScBr6 octahedra. All Sc–Br bond lengths are 2.76 Å. Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Sc2+ atoms.

Publication Date:
Other Number(s):
mp-1213644
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; CsScBr3; Br-Cs-Sc
OSTI Identifier:
1664321
DOI:
https://doi.org/10.17188/1664321

Citation Formats

The Materials Project. Materials Data on CsScBr3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1664321.
The Materials Project. Materials Data on CsScBr3 by Materials Project. United States. doi:https://doi.org/10.17188/1664321
The Materials Project. 2019. "Materials Data on CsScBr3 by Materials Project". United States. doi:https://doi.org/10.17188/1664321. https://www.osti.gov/servlets/purl/1664321. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1664321,
title = {Materials Data on CsScBr3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsScBr3 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 ScBr6 octahedra, faces with eight equivalent CsBr12 cuboctahedra, and faces with six equivalent ScBr6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are six shorter (3.93 Å) and six longer (4.02 Å) Cs–Br bond lengths. Sc2+ is bonded to six equivalent Br1- atoms to form ScBr6 octahedra that share corners with six equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with two equivalent ScBr6 octahedra. All Sc–Br bond lengths are 2.76 Å. Br1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Sc2+ atoms.},
doi = {10.17188/1664321},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}