Materials Data on Ti2S3 by Materials Project
Abstract
Ti2S3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ti–S bond distances ranging from 2.41–2.48 Å. In the second Ti3+ site, Ti3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ti–S bond distances ranging from 2.42–2.48 Å. In the third Ti3+ site, Ti3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–S bond distances ranging from 2.43–2.47 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1101099
- 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; Ti2S3; S-Ti
- OSTI Identifier:
- 1707582
- DOI:
- https://doi.org/10.17188/1707582
Citation Formats
The Materials Project. Materials Data on Ti2S3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1707582.
The Materials Project. Materials Data on Ti2S3 by Materials Project. United States. doi:https://doi.org/10.17188/1707582
The Materials Project. 2020.
"Materials Data on Ti2S3 by Materials Project". United States. doi:https://doi.org/10.17188/1707582. https://www.osti.gov/servlets/purl/1707582. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1707582,
title = {Materials Data on Ti2S3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti2S3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ti–S bond distances ranging from 2.41–2.48 Å. In the second Ti3+ site, Ti3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ti–S bond distances ranging from 2.42–2.48 Å. In the third Ti3+ site, Ti3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–S bond distances ranging from 2.43–2.47 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti3+ atoms.},
doi = {10.17188/1707582},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}