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Title: Materials Data on Ti(TlS2)2 by Materials Project

Abstract

Ti(TlS2)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ti4+ is bonded to six S2- atoms to form distorted edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.38–2.48 Å. There are two inequivalent Tl2+ sites. In the first Tl2+ site, Tl2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.09–3.69 Å. In the second Tl2+ site, Tl2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.08–3.62 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three equivalent Tl2+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and three equivalent Tl2+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to one Ti4+, five Tl2+, and one S2- atom. The S–S bond length is 2.08 Å. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Ti4+, four Tl2+, and one S2- atom.

Authors:
Publication Date:
Other Number(s):
mp-14441
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; Ti(TlS2)2; S-Ti-Tl
OSTI Identifier:
1190682
DOI:
https://doi.org/10.17188/1190682

Citation Formats

The Materials Project. Materials Data on Ti(TlS2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190682.
The Materials Project. Materials Data on Ti(TlS2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1190682
The Materials Project. 2020. "Materials Data on Ti(TlS2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1190682. https://www.osti.gov/servlets/purl/1190682. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1190682,
title = {Materials Data on Ti(TlS2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti(TlS2)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ti4+ is bonded to six S2- atoms to form distorted edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.38–2.48 Å. There are two inequivalent Tl2+ sites. In the first Tl2+ site, Tl2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.09–3.69 Å. In the second Tl2+ site, Tl2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.08–3.62 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three equivalent Tl2+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and three equivalent Tl2+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to one Ti4+, five Tl2+, and one S2- atom. The S–S bond length is 2.08 Å. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Ti4+, four Tl2+, and one S2- atom.},
doi = {10.17188/1190682},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}