U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TiS2 by Materials Project
Abstract
TiS2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Ti–S bond distances ranging from 1.97–2.71 Å. In the second Ti4+ site, Ti4+ is bonded in a linear geometry to two equivalent S2- atoms. Both Ti–S bond lengths are 1.93 Å. In the third Ti4+ site, Ti4+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.44 Å) and two longer (2.65 Å) Ti–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Ti4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two Ti4+ atoms. In the third S2- site, S2- is bonded in a distorted bent 150 degrees geometry to two Ti4+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Ti4+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-685013
- 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; TiS2; S-Ti
- OSTI Identifier:
- 1284071
- DOI:
- https://doi.org/10.17188/1284071
Citation Formats
The Materials Project. Materials Data on TiS2 by Materials Project. United States: N. p., 2013.
Web. doi:10.17188/1284071.
The Materials Project. Materials Data on TiS2 by Materials Project. United States. doi:https://doi.org/10.17188/1284071
The Materials Project. 2013.
"Materials Data on TiS2 by Materials Project". United States. doi:https://doi.org/10.17188/1284071. https://www.osti.gov/servlets/purl/1284071. Pub date:Wed Oct 16 00:00:00 EDT 2013
@article{osti_1284071,
title = {Materials Data on TiS2 by Materials Project},
author = {The Materials Project},
abstractNote = {TiS2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Ti–S bond distances ranging from 1.97–2.71 Å. In the second Ti4+ site, Ti4+ is bonded in a linear geometry to two equivalent S2- atoms. Both Ti–S bond lengths are 1.93 Å. In the third Ti4+ site, Ti4+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.44 Å) and two longer (2.65 Å) Ti–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Ti4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two Ti4+ atoms. In the third S2- site, S2- is bonded in a distorted bent 150 degrees geometry to two Ti4+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Ti4+ atoms.},
doi = {10.17188/1284071},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Oct 16 00:00:00 EDT 2013},
month = {Wed Oct 16 00:00:00 EDT 2013}
}