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Title: Materials Data on CsScBr3 by Materials Project

Abstract

CsScBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.64–4.10 Å. Sc2+ is bonded to six Br1- atoms to form edge-sharing ScBr6 octahedra. There are a spread of Sc–Br bond distances ranging from 2.73–2.81 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two equivalent Sc2+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three equivalent Sc2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one Sc2+ atom.

Authors:
Publication Date:
Other Number(s):
mp-998435
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; CsScBr3; Br-Cs-Sc
OSTI Identifier:
1317337
DOI:
https://doi.org/10.17188/1317337

Citation Formats

The Materials Project. Materials Data on CsScBr3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1317337.
The Materials Project. Materials Data on CsScBr3 by Materials Project. United States. doi:https://doi.org/10.17188/1317337
The Materials Project. 2020. "Materials Data on CsScBr3 by Materials Project". United States. doi:https://doi.org/10.17188/1317337. https://www.osti.gov/servlets/purl/1317337. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1317337,
title = {Materials Data on CsScBr3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsScBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.64–4.10 Å. Sc2+ is bonded to six Br1- atoms to form edge-sharing ScBr6 octahedra. There are a spread of Sc–Br bond distances ranging from 2.73–2.81 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two equivalent Sc2+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three equivalent Sc2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one Sc2+ atom.},
doi = {10.17188/1317337},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}