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Title: Materials Data on Ta2Tl3Cu3S8 by Materials Project

Abstract

Ta2Cu3Tl3S8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share edges with three CuS4 tetrahedra. There are a spread of Ta–S bond distances ranging from 2.28–2.32 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with two equivalent TaS4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.36 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with two equivalent TaS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.33–2.38 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.10–3.99 Å. In the second Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.35–3.58 Å. Theremore » are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Ta5+, one Cu1+, and three equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Ta5+, two Cu1+, and three Tl1+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to one Ta5+, one Cu1+, and four Tl1+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Ta5+, two Cu1+, and two equivalent Tl1+ atoms.« less

Publication Date:
Other Number(s):
mp-554994
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; Ta2Tl3Cu3S8; Cu-S-Ta-Tl
OSTI Identifier:
1268290
DOI:
10.17188/1268290

Citation Formats

The Materials Project. Materials Data on Ta2Tl3Cu3S8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268290.
The Materials Project. Materials Data on Ta2Tl3Cu3S8 by Materials Project. United States. doi:10.17188/1268290.
The Materials Project. 2020. "Materials Data on Ta2Tl3Cu3S8 by Materials Project". United States. doi:10.17188/1268290. https://www.osti.gov/servlets/purl/1268290. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1268290,
title = {Materials Data on Ta2Tl3Cu3S8 by Materials Project},
author = {The Materials Project},
abstractNote = {Ta2Cu3Tl3S8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share edges with three CuS4 tetrahedra. There are a spread of Ta–S bond distances ranging from 2.28–2.32 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with two equivalent TaS4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.36 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with two equivalent TaS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.33–2.38 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.10–3.99 Å. In the second Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.35–3.58 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Ta5+, one Cu1+, and three equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Ta5+, two Cu1+, and three Tl1+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to one Ta5+, one Cu1+, and four Tl1+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Ta5+, two Cu1+, and two equivalent Tl1+ atoms.},
doi = {10.17188/1268290},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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