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Title: Materials Data on Li3CuS2 by Materials Project

Abstract

Li3CuS2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.48 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. All Li–S bond lengths are 2.49 Å. Cu1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.17 Å. S2- is bonded to six Li1+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SLi6Cu pentagonal bipyramids.

Publication Date:
Other Number(s):
mp-1177695
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; Li3CuS2; Cu-Li-S
OSTI Identifier:
1656027
DOI:
https://doi.org/10.17188/1656027

Citation Formats

The Materials Project. Materials Data on Li3CuS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1656027.
The Materials Project. Materials Data on Li3CuS2 by Materials Project. United States. doi:https://doi.org/10.17188/1656027
The Materials Project. 2020. "Materials Data on Li3CuS2 by Materials Project". United States. doi:https://doi.org/10.17188/1656027. https://www.osti.gov/servlets/purl/1656027. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1656027,
title = {Materials Data on Li3CuS2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3CuS2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.48 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. All Li–S bond lengths are 2.49 Å. Cu1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.17 Å. S2- is bonded to six Li1+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SLi6Cu pentagonal bipyramids.},
doi = {10.17188/1656027},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}