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Title: 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 » site, S2- is bonded in a distorted single-bond geometry to four equivalent Tl1+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-558747
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; TiTlPS5; P-S-Ti-Tl
OSTI Identifier:
1270478
DOI:
https://doi.org/10.17188/1270478

Citation Formats

The Materials Project. Materials Data on TiTlPS5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270478.
The Materials Project. Materials Data on TiTlPS5 by Materials Project. United States. doi:https://doi.org/10.17188/1270478
The Materials Project. 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:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1270478,
title = {Materials Data on TiTlPS5 by Materials Project},
author = {The 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}
}