U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ti(TlS)4 by Materials Project
Abstract
Tl4TiS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ti–S bond distances ranging from 2.26–2.29 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.98–3.37 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.02–3.86 Å. In the third Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 2.97–3.77 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.99–3.46 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ti4+ and four Tl1+ atoms to form distorted corner-sharing STiTl4 trigonal bipyramids. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Ti4+ and four Tl1+ atoms.more »
- Publication Date:
- Other Number(s):
- mp-540939
- 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; crystal structure; S-Ti-Tl; Ti(TlS)4
- OSTI Identifier:
- 1264873
- DOI:
- https://doi.org/10.17188/1264873
Citation Formats
Materials Data on Ti(TlS)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1264873.
Materials Data on Ti(TlS)4 by Materials Project. United States. doi:https://doi.org/10.17188/1264873
2020.
"Materials Data on Ti(TlS)4 by Materials Project". United States. doi:https://doi.org/10.17188/1264873. https://www.osti.gov/servlets/purl/1264873. Pub date:Sat May 02 20:00:00 EDT 2020
@article{osti_1264873,
title = {Materials Data on Ti(TlS)4 by Materials Project},
abstractNote = {Tl4TiS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ti–S bond distances ranging from 2.26–2.29 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.98–3.37 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.02–3.86 Å. In the third Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 2.97–3.77 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.99–3.46 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ti4+ and four Tl1+ atoms to form distorted corner-sharing STiTl4 trigonal bipyramids. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Ti4+ and four Tl1+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Ti4+ and five Tl1+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Ti4+ and five Tl1+ atoms.},
doi = {10.17188/1264873},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}