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Title: Materials Data on CeCrS3 by Materials Project

Abstract

CeCrS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ce–S bond distances ranging from 2.91–3.23 Å. Cr3+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.37–2.46 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ce3+ and three equivalent Cr3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ce3+ and two equivalent Cr3+ atoms. In the third S2- site, S2- is bonded to four equivalent Ce3+ and one Cr3+ atom to form a mixture of distorted edge and corner-sharing SCe4Cr square pyramids.

Publication Date:
Other Number(s):
mp-21871
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; CeCrS3; Ce-Cr-S
OSTI Identifier:
1197214
DOI:
https://doi.org/10.17188/1197214

Citation Formats

The Materials Project. Materials Data on CeCrS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1197214.
The Materials Project. Materials Data on CeCrS3 by Materials Project. United States. doi:https://doi.org/10.17188/1197214
The Materials Project. 2020. "Materials Data on CeCrS3 by Materials Project". United States. doi:https://doi.org/10.17188/1197214. https://www.osti.gov/servlets/purl/1197214. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1197214,
title = {Materials Data on CeCrS3 by Materials Project},
author = {The Materials Project},
abstractNote = {CeCrS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ce–S bond distances ranging from 2.91–3.23 Å. Cr3+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.37–2.46 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ce3+ and three equivalent Cr3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ce3+ and two equivalent Cr3+ atoms. In the third S2- site, S2- is bonded to four equivalent Ce3+ and one Cr3+ atom to form a mixture of distorted edge and corner-sharing SCe4Cr square pyramids.},
doi = {10.17188/1197214},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}