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Title: Materials Data on Li2Cu4S3 by Materials Project

Abstract

Li2Cu4S3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.42–2.65 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.44 Å) and two longer (2.51 Å) Li–S bond lengths. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.33 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.32 Å) and two longer (2.34 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.47 Å. In the fourth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are onemore » shorter (2.24 Å) and two longer (2.25 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and four Cu1+ atoms to form distorted edge-sharing SLi3Cu4 hexagonal pyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to one Li1+ and five Cu1+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to three Li1+ and four Cu1+ atoms.« less

Publication Date:
Other Number(s):
mp-766453
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; Li2Cu4S3; Cu-Li-S
OSTI Identifier:
1296885
DOI:
10.17188/1296885

Citation Formats

The Materials Project. Materials Data on Li2Cu4S3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1296885.
The Materials Project. Materials Data on Li2Cu4S3 by Materials Project. United States. doi:10.17188/1296885.
The Materials Project. 2020. "Materials Data on Li2Cu4S3 by Materials Project". United States. doi:10.17188/1296885. https://www.osti.gov/servlets/purl/1296885. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1296885,
title = {Materials Data on Li2Cu4S3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Cu4S3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.42–2.65 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.44 Å) and two longer (2.51 Å) Li–S bond lengths. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.27 Å) and two longer (2.33 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.32 Å) and two longer (2.34 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.47 Å. In the fourth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.24 Å) and two longer (2.25 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and four Cu1+ atoms to form distorted edge-sharing SLi3Cu4 hexagonal pyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to one Li1+ and five Cu1+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to three Li1+ and four Cu1+ atoms.},
doi = {10.17188/1296885},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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