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Title: Materials Data on LaCrS3 by Materials Project

Abstract

LaCrS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of La–S bond distances ranging from 2.97–3.29 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 2.38–2.48 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent La3+ and three equivalent Cr3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Cr3+ atoms. In the third S2- site, S2- is bonded to four equivalent La3+ and one Cr3+ atom to form a mixture of distorted corner and edge-sharing SLa4Cr square pyramids.

Publication Date:
Other Number(s):
mp-10328
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; LaCrS3; Cr-La-S
OSTI Identifier:
1186963
DOI:
https://doi.org/10.17188/1186963

Citation Formats

The Materials Project. Materials Data on LaCrS3 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1186963.
The Materials Project. Materials Data on LaCrS3 by Materials Project. United States. doi:https://doi.org/10.17188/1186963
The Materials Project. 2017. "Materials Data on LaCrS3 by Materials Project". United States. doi:https://doi.org/10.17188/1186963. https://www.osti.gov/servlets/purl/1186963. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1186963,
title = {Materials Data on LaCrS3 by Materials Project},
author = {The Materials Project},
abstractNote = {LaCrS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of La–S bond distances ranging from 2.97–3.29 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 2.38–2.48 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent La3+ and three equivalent Cr3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Cr3+ atoms. In the third S2- site, S2- is bonded to four equivalent La3+ and one Cr3+ atom to form a mixture of distorted corner and edge-sharing SLa4Cr square pyramids.},
doi = {10.17188/1186963},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}