skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on TlCu7S4 by Materials Project

Abstract

TlCu7S4 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.19 Å. In the second Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.78 Å. In the third Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.35 Å) and one longer (2.36 Å) Cu–S bond lengths. In the fourth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.37 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (3.30 Å) and four longer (3.33 Å) Tl–S bond lengths. In the second Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight S2- atoms. All Tl–S bond lengths are 3.33 Å. There are two inequivalent S2- sites. In the firstmore » S2- site, S2- is bonded in a 5-coordinate geometry to five Cu1+ and two Tl1+ atoms. In the second S2- site, S2- is bonded in a 8-coordinate geometry to six Cu1+ and two Tl1+ atoms.« less

Publication Date:
Other Number(s):
mp-21964
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; TlCu7S4; Cu-S-Tl
OSTI Identifier:
1197269
DOI:
https://doi.org/10.17188/1197269

Citation Formats

The Materials Project. Materials Data on TlCu7S4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1197269.
The Materials Project. Materials Data on TlCu7S4 by Materials Project. United States. doi:https://doi.org/10.17188/1197269
The Materials Project. 2020. "Materials Data on TlCu7S4 by Materials Project". United States. doi:https://doi.org/10.17188/1197269. https://www.osti.gov/servlets/purl/1197269. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1197269,
title = {Materials Data on TlCu7S4 by Materials Project},
author = {The Materials Project},
abstractNote = {TlCu7S4 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.19 Å. In the second Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.78 Å. In the third Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.35 Å) and one longer (2.36 Å) Cu–S bond lengths. In the fourth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.37 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (3.30 Å) and four longer (3.33 Å) Tl–S bond lengths. In the second Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight S2- atoms. All Tl–S bond lengths are 3.33 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Cu1+ and two Tl1+ atoms. In the second S2- site, S2- is bonded in a 8-coordinate geometry to six Cu1+ and two Tl1+ atoms.},
doi = {10.17188/1197269},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}