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Title: Materials Data on Li2CrS3 by Materials Project

Abstract

Li2CrS3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four CrS6 octahedra, edges with four CrS6 octahedra, and edges with eight LiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–S bond distances ranging from 2.48–2.75 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four CrS6 octahedra, edges with four CrS6 octahedra, and edges with eight LiS6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Li–S bond distances ranging from 2.50–2.68 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six LiS6 octahedra, edges with six LiS6 octahedra, and edges with six CrS6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–S bond distances ranging from 2.57–2.60 Å. There are two inequivalent Cr4+more » sites. In the first Cr4+ site, Cr4+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six LiS6 octahedra, edges with three equivalent CrS6 octahedra, and edges with nine LiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are four shorter (2.37 Å) and two longer (2.38 Å) Cr–S bond lengths. In the second Cr4+ site, Cr4+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six LiS6 octahedra, edges with three equivalent CrS6 octahedra, and edges with nine LiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are four shorter (2.37 Å) and two longer (2.39 Å) Cr–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and two Cr4+ atoms to form a mixture of edge and corner-sharing SLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second S2- site, S2- is bonded to four Li1+ and two Cr4+ atoms to form a mixture of edge and corner-sharing SLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third S2- site, S2- is bonded to four Li1+ and two Cr4+ atoms to form a mixture of edge and corner-sharing SLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°.« less

Publication Date:
Other Number(s):
mp-756176
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; Li2CrS3; Cr-Li-S
OSTI Identifier:
1290432
DOI:
10.17188/1290432

Citation Formats

The Materials Project. Materials Data on Li2CrS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290432.
The Materials Project. Materials Data on Li2CrS3 by Materials Project. United States. doi:10.17188/1290432.
The Materials Project. 2020. "Materials Data on Li2CrS3 by Materials Project". United States. doi:10.17188/1290432. https://www.osti.gov/servlets/purl/1290432. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1290432,
title = {Materials Data on Li2CrS3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2CrS3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four CrS6 octahedra, edges with four CrS6 octahedra, and edges with eight LiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–S bond distances ranging from 2.48–2.75 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four CrS6 octahedra, edges with four CrS6 octahedra, and edges with eight LiS6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Li–S bond distances ranging from 2.50–2.68 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six LiS6 octahedra, edges with six LiS6 octahedra, and edges with six CrS6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–S bond distances ranging from 2.57–2.60 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six LiS6 octahedra, edges with three equivalent CrS6 octahedra, and edges with nine LiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are four shorter (2.37 Å) and two longer (2.38 Å) Cr–S bond lengths. In the second Cr4+ site, Cr4+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six LiS6 octahedra, edges with three equivalent CrS6 octahedra, and edges with nine LiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are four shorter (2.37 Å) and two longer (2.39 Å) Cr–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and two Cr4+ atoms to form a mixture of edge and corner-sharing SLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second S2- site, S2- is bonded to four Li1+ and two Cr4+ atoms to form a mixture of edge and corner-sharing SLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third S2- site, S2- is bonded to four Li1+ and two Cr4+ atoms to form a mixture of edge and corner-sharing SLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°.},
doi = {10.17188/1290432},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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