U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li3TiS3 by Materials Project
Abstract
Li3TiS3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.41–3.11 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with four TiS6 octahedra, edges with two TiS6 octahedra, and edges with two equivalent LiS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 39–65°. There are a spread of Li–S bond distances ranging from 2.39–2.55 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.41–2.58 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.40–2.58 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with four TiS6 octahedra, edges with two TiS6 octahedra, and edges with two equivalent LiS4 trigonal pyramids. The corner-sharingmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-753497
- 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; Li3TiS3; Li-S-Ti
- OSTI Identifier:
- 1289041
- DOI:
- https://doi.org/10.17188/1289041
Citation Formats
The Materials Project. Materials Data on Li3TiS3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1289041.
The Materials Project. Materials Data on Li3TiS3 by Materials Project. United States. doi:https://doi.org/10.17188/1289041
The Materials Project. 2020.
"Materials Data on Li3TiS3 by Materials Project". United States. doi:https://doi.org/10.17188/1289041. https://www.osti.gov/servlets/purl/1289041. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1289041,
title = {Materials Data on Li3TiS3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3TiS3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.41–3.11 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with four TiS6 octahedra, edges with two TiS6 octahedra, and edges with two equivalent LiS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 39–65°. There are a spread of Li–S bond distances ranging from 2.39–2.55 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.41–2.58 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.40–2.58 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with four TiS6 octahedra, edges with two TiS6 octahedra, and edges with two equivalent LiS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 39–65°. There are a spread of Li–S bond distances ranging from 2.39–2.55 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.40–2.59 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with four LiS4 trigonal pyramids, edges with two LiS4 trigonal pyramids, and faces with two equivalent TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.51–2.53 Å. In the second Ti3+ site, Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with four LiS4 trigonal pyramids, edges with two LiS4 trigonal pyramids, and faces with two equivalent TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.51–2.53 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to five Li1+ and two Ti3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two Ti3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two Ti3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two Ti3+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two Ti3+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two Ti3+ atoms.},
doi = {10.17188/1289041},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}