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Title: Materials Data on Tl(Cu3S2)2 by Materials Project

Abstract

TlCu6S4 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cu+1.17+ sites. In the first Cu+1.17+ site, Cu+1.17+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.38 Å. In the second Cu+1.17+ site, Cu+1.17+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are two shorter (2.28 Å) and two longer (2.51 Å) Cu–S bond lengths. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Tl–S bond lengths are 3.39 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Cu+1.17+ and four equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a body-centered cubic geometry to eight Cu+1.17+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-557929
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(Cu3S2)2; Cu-S-Tl
OSTI Identifier:
1270083
DOI:
https://doi.org/10.17188/1270083

Citation Formats

The Materials Project. Materials Data on Tl(Cu3S2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270083.
The Materials Project. Materials Data on Tl(Cu3S2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1270083
The Materials Project. 2020. "Materials Data on Tl(Cu3S2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1270083. https://www.osti.gov/servlets/purl/1270083. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1270083,
title = {Materials Data on Tl(Cu3S2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {TlCu6S4 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cu+1.17+ sites. In the first Cu+1.17+ site, Cu+1.17+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.38 Å. In the second Cu+1.17+ site, Cu+1.17+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are two shorter (2.28 Å) and two longer (2.51 Å) Cu–S bond lengths. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Tl–S bond lengths are 3.39 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Cu+1.17+ and four equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a body-centered cubic geometry to eight Cu+1.17+ atoms.},
doi = {10.17188/1270083},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}