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Title: Materials Data on Li8CrS6 by Materials Project

Abstract

Li8CrS6 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent CrS4 tetrahedra, corners with ten LiS4 tetrahedra, and edges with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.54 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with fourteen LiS4 tetrahedra, an edgeedge with one CrS4 tetrahedra, and edges with three equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.64 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent CrS4 tetrahedra, corners with nine LiS4 tetrahedra, and edges with three equivalent LiS4 tetrahedra. All Li–S bond lengths are 2.47 Å. Cr4+ is bonded to four S2- atoms to form CrS4 tetrahedra that share corners with twelve LiS4 tetrahedra and edges with three equivalent LiS4 tetrahedra. There are three shorter (2.18 Å) and one longer (2.24 Å) Cr–S bond lengths. There are three inequivalentmore » S2- sites. In the first S2- site, S2- is bonded to four Li1+ and one Cr4+ atom to form corner-sharing SLi4Cr trigonal bipyramids. In the second S2- site, S2- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Cr4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-753974
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; Li8CrS6; Cr-Li-S
OSTI Identifier:
1289201
DOI:
https://doi.org/10.17188/1289201

Citation Formats

The Materials Project. Materials Data on Li8CrS6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289201.
The Materials Project. Materials Data on Li8CrS6 by Materials Project. United States. doi:https://doi.org/10.17188/1289201
The Materials Project. 2020. "Materials Data on Li8CrS6 by Materials Project". United States. doi:https://doi.org/10.17188/1289201. https://www.osti.gov/servlets/purl/1289201. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1289201,
title = {Materials Data on Li8CrS6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li8CrS6 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent CrS4 tetrahedra, corners with ten LiS4 tetrahedra, and edges with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.54 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with fourteen LiS4 tetrahedra, an edgeedge with one CrS4 tetrahedra, and edges with three equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.64 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent CrS4 tetrahedra, corners with nine LiS4 tetrahedra, and edges with three equivalent LiS4 tetrahedra. All Li–S bond lengths are 2.47 Å. Cr4+ is bonded to four S2- atoms to form CrS4 tetrahedra that share corners with twelve LiS4 tetrahedra and edges with three equivalent LiS4 tetrahedra. There are three shorter (2.18 Å) and one longer (2.24 Å) Cr–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and one Cr4+ atom to form corner-sharing SLi4Cr trigonal bipyramids. In the second S2- site, S2- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Cr4+ atom.},
doi = {10.17188/1289201},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}