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Title: Materials Data on CsCrI3 by Materials Project

Abstract

CsCrI3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with six equivalent CsI12 cuboctahedra, corners with six equivalent CrI6 octahedra, faces with eight equivalent CsI12 cuboctahedra, and faces with six equivalent CrI6 octahedra. The corner-sharing octahedra tilt angles range from 13–24°. There are a spread of Cs–I bond distances ranging from 4.08–4.48 Å. Cr2+ is bonded to six I1- atoms to form CrI6 octahedra that share corners with six equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with two equivalent CrI6 octahedra. There are a spread of Cr–I bond distances ranging from 2.79–3.08 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to four equivalent Cs1+ and two equivalent Cr2+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two equivalent Cr2+ atoms.

Publication Date:
Other Number(s):
mp-580597
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; CsCrI3; Cr-Cs-I
OSTI Identifier:
1276782
DOI:
https://doi.org/10.17188/1276782

Citation Formats

The Materials Project. Materials Data on CsCrI3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276782.
The Materials Project. Materials Data on CsCrI3 by Materials Project. United States. doi:https://doi.org/10.17188/1276782
The Materials Project. 2020. "Materials Data on CsCrI3 by Materials Project". United States. doi:https://doi.org/10.17188/1276782. https://www.osti.gov/servlets/purl/1276782. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1276782,
title = {Materials Data on CsCrI3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsCrI3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with six equivalent CsI12 cuboctahedra, corners with six equivalent CrI6 octahedra, faces with eight equivalent CsI12 cuboctahedra, and faces with six equivalent CrI6 octahedra. The corner-sharing octahedra tilt angles range from 13–24°. There are a spread of Cs–I bond distances ranging from 4.08–4.48 Å. Cr2+ is bonded to six I1- atoms to form CrI6 octahedra that share corners with six equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with two equivalent CrI6 octahedra. There are a spread of Cr–I bond distances ranging from 2.79–3.08 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to four equivalent Cs1+ and two equivalent Cr2+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two equivalent Cr2+ atoms.},
doi = {10.17188/1276782},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}