U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiTiS2 by Materials Project
Abstract
LiTiS2 is Caswellsilverite-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with six equivalent TiS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Li–S bond lengths are 2.54 Å. Ti3+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ti–S bond lengths are 2.49 Å. S2- is bonded to three equivalent Li1+ and three equivalent Ti3+ atoms to form a mixture of corner and edge-sharing SLi3Ti3 octahedra. The corner-sharing octahedral tilt angles are 0°.
- Publication Date:
- Other Number(s):
- mp-755414
- 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; Li-S-Ti; LiTiS2; crystal structure
- OSTI Identifier:
- 1289981
- DOI:
- https://doi.org/10.17188/1289981
Citation Formats
Materials Data on LiTiS2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1289981.
Materials Data on LiTiS2 by Materials Project. United States. doi:https://doi.org/10.17188/1289981
2020.
"Materials Data on LiTiS2 by Materials Project". United States. doi:https://doi.org/10.17188/1289981. https://www.osti.gov/servlets/purl/1289981. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1289981,
title = {Materials Data on LiTiS2 by Materials Project},
abstractNote = {LiTiS2 is Caswellsilverite-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with six equivalent TiS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Li–S bond lengths are 2.54 Å. Ti3+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ti–S bond lengths are 2.49 Å. S2- is bonded to three equivalent Li1+ and three equivalent Ti3+ atoms to form a mixture of corner and edge-sharing SLi3Ti3 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1289981},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}