U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li8CrS6 by Materials Project
Abstract
Li8CrS6 crystallizes in the hexagonal P6_3cm 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 LiS4 tetrahedra that share corners with two equivalent CrS4 tetrahedra, corners with ten LiS4 tetrahedra, and edges with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.54 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with fourteen LiS4 tetrahedra, an edgeedge with one CrS4 tetrahedra, and edges with three equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.64 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent CrS4 tetrahedra, corners with nine LiS4 tetrahedra, and edges with three equivalent LiS4 tetrahedra. All Li–S bond lengths are 2.47 Å. Cr4+ is bonded to four S2- atoms to form CrS4 tetrahedra that share corners with twelve LiS4 tetrahedra and edges with three equivalent LiS4 tetrahedra. There are three shorter (2.18 Å) and one longer (2.24 Å) Cr–S bond lengths. There are three inequivalentmore »
- Publication Date:
- Other Number(s):
- mp-753974
- 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; Cr-Li-S; Li8CrS6; crystal structure
- OSTI Identifier:
- 1289201
- DOI:
- https://doi.org/10.17188/1289201
Citation Formats
Materials Data on Li8CrS6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1289201.
Materials Data on Li8CrS6 by Materials Project. United States. doi:https://doi.org/10.17188/1289201
2020.
"Materials Data on Li8CrS6 by Materials Project". United States. doi:https://doi.org/10.17188/1289201. https://www.osti.gov/servlets/purl/1289201. Pub date:Wed Jul 15 04:00:00 UTC 2020
@article{osti_1289201,
title = {Materials Data on Li8CrS6 by Materials Project},
abstractNote = {Li8CrS6 crystallizes in the hexagonal P6_3cm 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 LiS4 tetrahedra that share corners with two equivalent CrS4 tetrahedra, corners with ten LiS4 tetrahedra, and edges with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.54 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with fourteen LiS4 tetrahedra, an edgeedge with one CrS4 tetrahedra, and edges with three equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.64 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent CrS4 tetrahedra, corners with nine LiS4 tetrahedra, and edges with three equivalent LiS4 tetrahedra. All Li–S bond lengths are 2.47 Å. Cr4+ is bonded to four S2- atoms to form CrS4 tetrahedra that share corners with twelve LiS4 tetrahedra and edges with three equivalent LiS4 tetrahedra. There are three shorter (2.18 Å) and one longer (2.24 Å) Cr–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and one Cr4+ atom to form corner-sharing SLi4Cr trigonal bipyramids. In the second S2- site, S2- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Cr4+ atom.},
doi = {10.17188/1289201},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}