U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li3CuS2 by Materials Project
Abstract
Li3CuS2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra and edges with four equivalent CuS4 tetrahedra. There are two shorter (2.38 Å) and two longer (2.39 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five equivalent S2- atoms. There are a spread of Li–S bond distances ranging from 2.42–2.86 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with four equivalent LiS4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.41 Å) Cu–S bond lengths. S2- is bonded in a 9-coordinate geometry to seven Li1+ and two equivalent Cu1+ atoms.
- Publication Date:
- Other Number(s):
- mp-753737
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Cu-Li-S; Li3CuS2; crystal structure
- OSTI Identifier:
- 1289118
- DOI:
- https://doi.org/10.17188/1289118
Citation Formats
Materials Data on Li3CuS2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1289118.
Materials Data on Li3CuS2 by Materials Project. United States. doi:https://doi.org/10.17188/1289118
2020.
"Materials Data on Li3CuS2 by Materials Project". United States. doi:https://doi.org/10.17188/1289118. https://www.osti.gov/servlets/purl/1289118. Pub date:Sun May 03 04:00:00 UTC 2020
@article{osti_1289118,
title = {Materials Data on Li3CuS2 by Materials Project},
abstractNote = {Li3CuS2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra and edges with four equivalent CuS4 tetrahedra. There are two shorter (2.38 Å) and two longer (2.39 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five equivalent S2- atoms. There are a spread of Li–S bond distances ranging from 2.42–2.86 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with four equivalent LiS4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.41 Å) Cu–S bond lengths. S2- is bonded in a 9-coordinate geometry to seven Li1+ and two equivalent Cu1+ atoms.},
doi = {10.17188/1289118},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}