U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li2CuS2 by Materials Project
Abstract
Li2CuS2 crystallizes in the monoclinic Cm 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 LiS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with eight LiS4 tetrahedra, edges with two equivalent LiS4 tetrahedra, and edges with two equivalent CuS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.47 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with eight LiS4 tetrahedra, edges with two equivalent LiS4 tetrahedra, and edges with two equivalent CuS4 tetrahedra. There are three shorter (2.45 Å) and one longer (2.49 Å) Li–S bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with eight equivalent LiS4 tetrahedra, edges with two equivalent CuS4 tetrahedra, and edges with four equivalent LiS4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.32 Å) Cu–S bond lengths. In the second Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-754086
- 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:
- 1289241
- DOI:
- https://doi.org/10.17188/1289241
Citation Formats
The Materials Project. Materials Data on Li2CuS2 by Materials Project. United States: N. p., 2014.
Web. doi:10.17188/1289241.
The Materials Project. Materials Data on Li2CuS2 by Materials Project. United States. doi:https://doi.org/10.17188/1289241
The Materials Project. 2014.
"Materials Data on Li2CuS2 by Materials Project". United States. doi:https://doi.org/10.17188/1289241. https://www.osti.gov/servlets/purl/1289241. Pub date:Fri Feb 14 00:00:00 EST 2014
@article{osti_1289241,
title = {Materials Data on Li2CuS2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2CuS2 crystallizes in the monoclinic Cm 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 LiS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with eight LiS4 tetrahedra, edges with two equivalent LiS4 tetrahedra, and edges with two equivalent CuS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.47 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with eight LiS4 tetrahedra, edges with two equivalent LiS4 tetrahedra, and edges with two equivalent CuS4 tetrahedra. There are three shorter (2.45 Å) and one longer (2.49 Å) Li–S bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with eight equivalent LiS4 tetrahedra, edges with two equivalent CuS4 tetrahedra, and edges with four equivalent LiS4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.32 Å) Cu–S bond lengths. In the second Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with eight equivalent LiS4 tetrahedra, edges with two equivalent CuS4 tetrahedra, and edges with four equivalent LiS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.33 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two Cu2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two Cu2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two Cu2+ atoms.},
doi = {10.17188/1289241},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Feb 14 00:00:00 EST 2014},
month = {Fri Feb 14 00:00:00 EST 2014}
}