Materials Data on Li(TiS2)3 by Materials Project
Abstract
LiTi2S4TiS2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one LiTi2S4 sheet oriented in the (0, 0, 1) direction and one TiS2 sheet oriented in the (0, 0, 1) direction. In the LiTi2S4 sheet, Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent TiS6 octahedra, edges with six equivalent LiS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Li–S bond lengths are 2.56 Å. Ti+3.67+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with six equivalent TiS6 octahedra, and a faceface with one LiS6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.41 Å) and three longer (2.49 Å) Ti–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.67+ atoms. In the second S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Ti+3.67+ atoms to form a mixture of distorted edge and corner-sharing SLi3Ti3 pentagonal pyramids. In the TiS2 sheet, Ti+3.67+ is bondedmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-19755
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Li(TiS2)3; Li-S-Ti
- OSTI Identifier:
- 1194962
- DOI:
- https://doi.org/10.17188/1194962
Citation Formats
The Materials Project. Materials Data on Li(TiS2)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1194962.
The Materials Project. Materials Data on Li(TiS2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1194962
The Materials Project. 2020.
"Materials Data on Li(TiS2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1194962. https://www.osti.gov/servlets/purl/1194962. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1194962,
title = {Materials Data on Li(TiS2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiTi2S4TiS2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one LiTi2S4 sheet oriented in the (0, 0, 1) direction and one TiS2 sheet oriented in the (0, 0, 1) direction. In the LiTi2S4 sheet, Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent TiS6 octahedra, edges with six equivalent LiS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Li–S bond lengths are 2.56 Å. Ti+3.67+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with six equivalent TiS6 octahedra, and a faceface with one LiS6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.41 Å) and three longer (2.49 Å) Ti–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.67+ atoms. In the second S2- site, S2- is bonded to three equivalent Li1+ and three equivalent Ti+3.67+ atoms to form a mixture of distorted edge and corner-sharing SLi3Ti3 pentagonal pyramids. In the TiS2 sheet, Ti+3.67+ is bonded to six equivalent S2- atoms to form edge-sharing TiS6 octahedra. All Ti–S bond lengths are 2.43 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.67+ atoms.},
doi = {10.17188/1194962},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}