U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li3CuS2 by Materials Project
Abstract
Li3CuS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three 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 2.41–2.59 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 2.42–2.52 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.38–2.59 Å. Cu1+ is bonded in a distorted linear geometry to two S2- atoms. There are one shorter (2.15 Å) and one longer (2.16 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Cu1+ atom. In the second S2- site, S2- is bonded to six Li1+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SLi6Cu pentagonal bipyramids.
- Publication Date:
- Other Number(s):
- mp-753748
- 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:
- 1289122
- DOI:
- https://doi.org/10.17188/1289122
Citation Formats
Materials Data on Li3CuS2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1289122.
Materials Data on Li3CuS2 by Materials Project. United States. doi:https://doi.org/10.17188/1289122
2020.
"Materials Data on Li3CuS2 by Materials Project". United States. doi:https://doi.org/10.17188/1289122. https://www.osti.gov/servlets/purl/1289122. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1289122,
title = {Materials Data on Li3CuS2 by Materials Project},
abstractNote = {Li3CuS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three 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 2.41–2.59 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 2.42–2.52 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.38–2.59 Å. Cu1+ is bonded in a distorted linear geometry to two S2- atoms. There are one shorter (2.15 Å) and one longer (2.16 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Cu1+ atom. In the second S2- site, S2- is bonded to six Li1+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SLi6Cu pentagonal bipyramids.},
doi = {10.17188/1289122},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}