U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TiTlPS5 by Materials Project
Abstract
TiTlPS5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with two equivalent TiS6 octahedra and edges with two equivalent PS4 tetrahedra. There are a spread of Ti–S bond distances ranging from 2.30–2.64 Å. Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.18–3.85 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent TiS6 octahedra. There are a spread of P–S bond distances ranging from 1.99–2.09 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one Ti4+, one Tl1+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to two equivalent Ti4+ and one Tl1+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ti4+, one Tl1+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one Ti4+, one Tl1+, and one P5+ atom. In the fifth S2-more »
- Publication Date:
- Other Number(s):
- mp-558747
- 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; P-S-Ti-Tl; TiTlPS5
- OSTI Identifier:
- 1270478
- DOI:
- https://doi.org/10.17188/1270478
Citation Formats
Materials Data on TiTlPS5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1270478.
Materials Data on TiTlPS5 by Materials Project. United States. doi:https://doi.org/10.17188/1270478
2020.
"Materials Data on TiTlPS5 by Materials Project". United States. doi:https://doi.org/10.17188/1270478. https://www.osti.gov/servlets/purl/1270478. Pub date:Mon Jul 13 20:00:00 EDT 2020
@article{osti_1270478,
title = {Materials Data on TiTlPS5 by Materials Project},
abstractNote = {TiTlPS5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with two equivalent TiS6 octahedra and edges with two equivalent PS4 tetrahedra. There are a spread of Ti–S bond distances ranging from 2.30–2.64 Å. Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.18–3.85 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent TiS6 octahedra. There are a spread of P–S bond distances ranging from 1.99–2.09 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one Ti4+, one Tl1+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to two equivalent Ti4+ and one Tl1+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ti4+, one Tl1+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one Ti4+, one Tl1+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to four equivalent Tl1+ and one P5+ atom.},
doi = {10.17188/1270478},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}