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Title: Materials Data on TaTlS3 by Materials Project

Abstract

TlTaS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta5+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.26–2.76 Å. Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.13–3.53 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ta5+ and one Tl1+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Ta5+ and four equivalent Tl1+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and three equivalent Tl1+ atoms.

Publication Date:
Other Number(s):
mp-10795
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; TaTlS3; S-Ta-Tl
OSTI Identifier:
1187367
DOI:
10.17188/1187367

Citation Formats

The Materials Project. Materials Data on TaTlS3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1187367.
The Materials Project. Materials Data on TaTlS3 by Materials Project. United States. doi:10.17188/1187367.
The Materials Project. 2020. "Materials Data on TaTlS3 by Materials Project". United States. doi:10.17188/1187367. https://www.osti.gov/servlets/purl/1187367. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1187367,
title = {Materials Data on TaTlS3 by Materials Project},
author = {The Materials Project},
abstractNote = {TlTaS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta5+ is bonded to six S2- atoms to form distorted edge-sharing TaS6 octahedra. There are a spread of Ta–S bond distances ranging from 2.26–2.76 Å. Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.13–3.53 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ta5+ and one Tl1+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Ta5+ and four equivalent Tl1+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and three equivalent Tl1+ atoms.},
doi = {10.17188/1187367},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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