U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiCrS2 by Materials Project
Abstract
LiCrS2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent CrS6 octahedra, edges with six equivalent LiS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Li–S bond lengths are 2.62 Å. Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with twelve equivalent LiS6 octahedra, edges with six equivalent CrS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Cr–S bond lengths are 2.42 Å. S2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Cr3+ atoms.
- Publication Date:
- Other Number(s):
- mp-4226
- 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; LiCrS2; crystal structure
- OSTI Identifier:
- 1207978
- DOI:
- https://doi.org/10.17188/1207978
Citation Formats
Materials Data on LiCrS2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1207978.
Materials Data on LiCrS2 by Materials Project. United States. doi:https://doi.org/10.17188/1207978
2020.
"Materials Data on LiCrS2 by Materials Project". United States. doi:https://doi.org/10.17188/1207978. https://www.osti.gov/servlets/purl/1207978. Pub date:Wed Jul 15 04:00:00 UTC 2020
@article{osti_1207978,
title = {Materials Data on LiCrS2 by Materials Project},
abstractNote = {LiCrS2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent CrS6 octahedra, edges with six equivalent LiS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Li–S bond lengths are 2.62 Å. Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with twelve equivalent LiS6 octahedra, edges with six equivalent CrS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Cr–S bond lengths are 2.42 Å. S2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Cr3+ atoms.},
doi = {10.17188/1207978},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}