U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li2CuS2 by Materials Project
Abstract
Li2CuS2 crystallizes in the orthorhombic Pmm2 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 CuS4 tetrahedra, corners with eight LiS4 tetrahedra, edges with two equivalent LiS4 tetrahedra, and edges with two CuS4 tetrahedra. There are one shorter (2.46 Å) and three longer (2.47 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four CuS4 tetrahedra, corners with eight LiS4 tetrahedra, edges with two equivalent LiS4 tetrahedra, and edges with two CuS4 tetrahedra. There are two shorter (2.46 Å) and two longer (2.47 Å) Li–S bond lengths. There are four 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. All Cu–S bond lengths are 2.31 Å. In the second Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with eight equivalent LiS4 tetrahedra,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1178012
- 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:
- 1718467
- DOI:
- https://doi.org/10.17188/1718467
Citation Formats
The Materials Project. Materials Data on Li2CuS2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1718467.
The Materials Project. Materials Data on Li2CuS2 by Materials Project. United States. doi:https://doi.org/10.17188/1718467
The Materials Project. 2020.
"Materials Data on Li2CuS2 by Materials Project". United States. doi:https://doi.org/10.17188/1718467. https://www.osti.gov/servlets/purl/1718467. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1718467,
title = {Materials Data on Li2CuS2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2CuS2 crystallizes in the orthorhombic Pmm2 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 CuS4 tetrahedra, corners with eight LiS4 tetrahedra, edges with two equivalent LiS4 tetrahedra, and edges with two CuS4 tetrahedra. There are one shorter (2.46 Å) and three longer (2.47 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four CuS4 tetrahedra, corners with eight LiS4 tetrahedra, edges with two equivalent LiS4 tetrahedra, and edges with two CuS4 tetrahedra. There are two shorter (2.46 Å) and two longer (2.47 Å) Li–S bond lengths. There are four 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. All Cu–S bond lengths are 2.31 Å. 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. All Cu–S bond lengths are 2.31 Å. In the third 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. All Cu–S bond lengths are 2.31 Å. In the fourth 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. All Cu–S bond lengths are 2.31 Å. There are four 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. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two Cu2+ atoms.},
doi = {10.17188/1718467},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}