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Title: Materials Data on Li3CuS3 by Materials Project

Abstract

Li3CuS3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–2.85 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted corner-sharing LiS4 tetrahedra. There are two shorter (2.46 Å) and two longer (2.47 Å) Li–S bond lengths. Cu3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.24 Å) and two longer (2.25 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Cu3+ atoms. In the second S2- site, S2- is bonded to four Li1+ and one Cu3+ atom to form a mixture of edge and corner-sharing SLi4Cu trigonal bipyramids.

Publication Date:
Other Number(s):
mp-774745
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; Li3CuS3; Cu-Li-S
OSTI Identifier:
1302656
DOI:
10.17188/1302656

Citation Formats

The Materials Project. Materials Data on Li3CuS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302656.
The Materials Project. Materials Data on Li3CuS3 by Materials Project. United States. doi:10.17188/1302656.
The Materials Project. 2020. "Materials Data on Li3CuS3 by Materials Project". United States. doi:10.17188/1302656. https://www.osti.gov/servlets/purl/1302656. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1302656,
title = {Materials Data on Li3CuS3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3CuS3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–2.85 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted corner-sharing LiS4 tetrahedra. There are two shorter (2.46 Å) and two longer (2.47 Å) Li–S bond lengths. Cu3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.24 Å) and two longer (2.25 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Cu3+ atoms. In the second S2- site, S2- is bonded to four Li1+ and one Cu3+ atom to form a mixture of edge and corner-sharing SLi4Cu trigonal bipyramids.},
doi = {10.17188/1302656},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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