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Title: Materials Data on Li2CuS2 by Materials Project

Abstract

Li2CuS2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.52 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.53 Å. Cu2+ is bonded in a square co-planar geometry to four S2- atoms. There are one shorter (2.31 Å) and three longer (2.32 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and two equivalent Cu2+ atoms to form a mixture of distorted edge and corner-sharing SLi4Cu2 pentagonal pyramids. In the second S2- site, S2- is bonded to four Li1+ and two equivalent Cu2+ atoms to form a mixture of distorted edge and corner-sharing SLi4Cu2 pentagonal pyramids.

Authors:
Publication Date:
Other Number(s):
mp-752881
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; Li2CuS2; Cu-Li-S
OSTI Identifier:
1288836
DOI:
https://doi.org/10.17188/1288836

Citation Formats

The Materials Project. Materials Data on Li2CuS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288836.
The Materials Project. Materials Data on Li2CuS2 by Materials Project. United States. doi:https://doi.org/10.17188/1288836
The Materials Project. 2020. "Materials Data on Li2CuS2 by Materials Project". United States. doi:https://doi.org/10.17188/1288836. https://www.osti.gov/servlets/purl/1288836. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1288836,
title = {Materials Data on Li2CuS2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2CuS2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.52 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.53 Å. Cu2+ is bonded in a square co-planar geometry to four S2- atoms. There are one shorter (2.31 Å) and three longer (2.32 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and two equivalent Cu2+ atoms to form a mixture of distorted edge and corner-sharing SLi4Cu2 pentagonal pyramids. In the second S2- site, S2- is bonded to four Li1+ and two equivalent Cu2+ atoms to form a mixture of distorted edge and corner-sharing SLi4Cu2 pentagonal pyramids.},
doi = {10.17188/1288836},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}