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Title: Materials Data on Tl2SeS by Materials Project

Abstract

Tl2SSe crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Tl2+ sites. In the first Tl2+ site, Tl2+ is bonded in a 8-coordinate geometry to four equivalent Se2- and four equivalent S2- atoms. All Tl–Se bond lengths are 3.47 Å. All Tl–S bond lengths are 3.50 Å. In the second Tl2+ site, Tl2+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form edge-sharing TlSe2S2 tetrahedra. Both Tl–Se bond lengths are 2.72 Å. Both Tl–S bond lengths are 2.60 Å. Se2- is bonded in a 2-coordinate geometry to six Tl2+ atoms. S2- is bonded in a distorted L-shaped geometry to six Tl2+ atoms.

Publication Date:
Other Number(s):
mp-1216595
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; Tl2SeS; S-Se-Tl
OSTI Identifier:
1684209
DOI:
https://doi.org/10.17188/1684209

Citation Formats

The Materials Project. Materials Data on Tl2SeS by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1684209.
The Materials Project. Materials Data on Tl2SeS by Materials Project. United States. doi:https://doi.org/10.17188/1684209
The Materials Project. 2019. "Materials Data on Tl2SeS by Materials Project". United States. doi:https://doi.org/10.17188/1684209. https://www.osti.gov/servlets/purl/1684209. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1684209,
title = {Materials Data on Tl2SeS by Materials Project},
author = {The Materials Project},
abstractNote = {Tl2SSe crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Tl2+ sites. In the first Tl2+ site, Tl2+ is bonded in a 8-coordinate geometry to four equivalent Se2- and four equivalent S2- atoms. All Tl–Se bond lengths are 3.47 Å. All Tl–S bond lengths are 3.50 Å. In the second Tl2+ site, Tl2+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form edge-sharing TlSe2S2 tetrahedra. Both Tl–Se bond lengths are 2.72 Å. Both Tl–S bond lengths are 2.60 Å. Se2- is bonded in a 2-coordinate geometry to six Tl2+ atoms. S2- is bonded in a distorted L-shaped geometry to six Tl2+ atoms.},
doi = {10.17188/1684209},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}