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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 to six S2- atoms to form distorted corner-sharing LiS6 octahedra. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of Li–S bond distances ranging from 2.73–3.13 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.38–2.97 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.23–2.33 Å. In the second Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.23 Å) and two longer (2.36 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.21 Å) and two longer (2.32 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and four Cu1+more » atoms to form distorted corner-sharing SLi3Cu4 trigonal bipyramids. In the second S2- site, S2- is bonded in a 8-coordinate geometry to four Li1+ and four Cu1+ atoms.« less

Publication Date:
Other Number(s):
mp-766447
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:
1296881
DOI:
10.17188/1296881

Citation Formats

The Materials Project. Materials Data on Li2Cu4S3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1296881.
The Materials Project. Materials Data on Li2Cu4S3 by Materials Project. United States. doi:10.17188/1296881.
The Materials Project. 2020. "Materials Data on Li2Cu4S3 by Materials Project". United States. doi:10.17188/1296881. https://www.osti.gov/servlets/purl/1296881. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1296881,
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 to six S2- atoms to form distorted corner-sharing LiS6 octahedra. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of Li–S bond distances ranging from 2.73–3.13 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.38–2.97 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.23–2.33 Å. In the second Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.23 Å) and two longer (2.36 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.21 Å) and two longer (2.32 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and four Cu1+ atoms to form distorted corner-sharing SLi3Cu4 trigonal bipyramids. In the second S2- site, S2- is bonded in a 8-coordinate geometry to four Li1+ and four Cu1+ atoms.},
doi = {10.17188/1296881},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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