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Title: Materials Data on CsSeBr3 by Materials Project

Abstract

CsSeBr3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to two equivalent Se and seven Br atoms. Both Cs–Se bond lengths are 4.06 Å. There are a spread of Cs–Br bond distances ranging from 3.67–4.19 Å. Se is bonded in a distorted square co-planar geometry to two equivalent Cs and four Br atoms. There are two shorter (2.61 Å) and two longer (2.64 Å) Se–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a distorted bent 120 degrees geometry to one Cs and two equivalent Se atoms. In the second Br site, Br is bonded to three equivalent Cs and one Se atom to form a mixture of distorted edge and corner-sharing BrCs3Se trigonal pyramids.

Authors:
Publication Date:
Other Number(s):
mp-998413
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; CsSeBr3; Br-Cs-Se
OSTI Identifier:
1317321
DOI:
https://doi.org/10.17188/1317321

Citation Formats

The Materials Project. Materials Data on CsSeBr3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1317321.
The Materials Project. Materials Data on CsSeBr3 by Materials Project. United States. doi:https://doi.org/10.17188/1317321
The Materials Project. 2020. "Materials Data on CsSeBr3 by Materials Project". United States. doi:https://doi.org/10.17188/1317321. https://www.osti.gov/servlets/purl/1317321. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1317321,
title = {Materials Data on CsSeBr3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsSeBr3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to two equivalent Se and seven Br atoms. Both Cs–Se bond lengths are 4.06 Å. There are a spread of Cs–Br bond distances ranging from 3.67–4.19 Å. Se is bonded in a distorted square co-planar geometry to two equivalent Cs and four Br atoms. There are two shorter (2.61 Å) and two longer (2.64 Å) Se–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a distorted bent 120 degrees geometry to one Cs and two equivalent Se atoms. In the second Br site, Br is bonded to three equivalent Cs and one Se atom to form a mixture of distorted edge and corner-sharing BrCs3Se trigonal pyramids.},
doi = {10.17188/1317321},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}