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

Title: Materials Data on Tl2Cu2S3 by Materials Project

Abstract

Cu2Tl2S3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share a cornercorner with one CuS4 tetrahedra, corners with five equivalent TlS4 tetrahedra, corners with two equivalent CuS4 trigonal pyramids, and edges with two equivalent CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.26–2.81 Å. In the second Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra, corners with two equivalent TlS4 tetrahedra, a cornercorner with one CuS4 trigonal pyramid, an edgeedge with one TlS4 tetrahedra, edges with two equivalent CuS4 tetrahedra, and edges with two equivalent CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.31–2.66 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.27–3.71 Å. In the second Tl1+ site, Tl1+ is bonded to four S2- atoms to form distorted TlS4 tetrahedra that share corners withmore » two equivalent CuS4 tetrahedra, corners with two equivalent TlS4 tetrahedra, corners with five equivalent CuS4 trigonal pyramids, and an edgeedge with one CuS4 tetrahedra. There are a spread of Tl–S bond distances ranging from 2.60–2.64 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to four Cu2+ and three Tl1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to one Cu2+ and five Tl1+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Cu2+ and three Tl1+ atoms.« less

Publication Date:
Other Number(s):
mp-1192902
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; Tl2Cu2S3; Cu-S-Tl
OSTI Identifier:
1680965
DOI:
https://doi.org/10.17188/1680965

Citation Formats

The Materials Project. Materials Data on Tl2Cu2S3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1680965.
The Materials Project. Materials Data on Tl2Cu2S3 by Materials Project. United States. doi:https://doi.org/10.17188/1680965
The Materials Project. 2019. "Materials Data on Tl2Cu2S3 by Materials Project". United States. doi:https://doi.org/10.17188/1680965. https://www.osti.gov/servlets/purl/1680965. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1680965,
title = {Materials Data on Tl2Cu2S3 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu2Tl2S3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share a cornercorner with one CuS4 tetrahedra, corners with five equivalent TlS4 tetrahedra, corners with two equivalent CuS4 trigonal pyramids, and edges with two equivalent CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.26–2.81 Å. In the second Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra, corners with two equivalent TlS4 tetrahedra, a cornercorner with one CuS4 trigonal pyramid, an edgeedge with one TlS4 tetrahedra, edges with two equivalent CuS4 tetrahedra, and edges with two equivalent CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.31–2.66 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.27–3.71 Å. In the second Tl1+ site, Tl1+ is bonded to four S2- atoms to form distorted TlS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra, corners with two equivalent TlS4 tetrahedra, corners with five equivalent CuS4 trigonal pyramids, and an edgeedge with one CuS4 tetrahedra. There are a spread of Tl–S bond distances ranging from 2.60–2.64 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to four Cu2+ and three Tl1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to one Cu2+ and five Tl1+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Cu2+ and three Tl1+ atoms.},
doi = {10.17188/1680965},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}