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Title: Materials Data on Tl(Mo3S4)2 by Materials Project

Abstract

Tl(Mo3S4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mo+2.50+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.57 Å. Tl1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.90 Å) and six longer (3.25 Å) Tl–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.50+ and one Tl1+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Mo+2.50+ and one Tl1+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1103859
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; Tl(Mo3S4)2; Mo-S-Tl
OSTI Identifier:
1753425
DOI:
https://doi.org/10.17188/1753425

Citation Formats

The Materials Project. Materials Data on Tl(Mo3S4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753425.
The Materials Project. Materials Data on Tl(Mo3S4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1753425
The Materials Project. 2020. "Materials Data on Tl(Mo3S4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1753425. https://www.osti.gov/servlets/purl/1753425. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1753425,
title = {Materials Data on Tl(Mo3S4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Tl(Mo3S4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mo+2.50+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.57 Å. Tl1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.90 Å) and six longer (3.25 Å) Tl–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.50+ and one Tl1+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Mo+2.50+ and one Tl1+ atom.},
doi = {10.17188/1753425},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}