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Title: Materials Data on TlInS2 by Materials Project

Abstract

TlInS2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tl1+ is bonded to two equivalent In3+ and six equivalent S2- atoms to form distorted TlIn2S6 hexagonal bipyramids that share corners with two equivalent TlIn2S6 hexagonal bipyramids, corners with six equivalent STl3InS trigonal bipyramids, edges with six equivalent TlIn2S6 hexagonal bipyramids, and edges with two equivalent STl3InS trigonal bipyramids. Both Tl–In bond lengths are 3.26 Å. There are four shorter (3.20 Å) and two longer (3.23 Å) Tl–S bond lengths. In3+ is bonded in a distorted linear geometry to two equivalent Tl1+ and two equivalent S2- atoms. Both In–S bond lengths are 3.04 Å. S2- is bonded to three equivalent Tl1+, one In3+, and one S2- atom to form distorted STl3InS trigonal bipyramids that share corners with three equivalent TlIn2S6 hexagonal bipyramids, corners with ten equivalent STl3InS trigonal bipyramids, an edgeedge with one TlIn2S6 hexagonal bipyramid, and edges with three equivalent STl3InS trigonal bipyramids. The S–S bond length is 2.10 Å.

Publication Date:
Other Number(s):
mp-1179274
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; TlInS2; In-S-Tl
OSTI Identifier:
1729184
DOI:
https://doi.org/10.17188/1729184

Citation Formats

The Materials Project. Materials Data on TlInS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729184.
The Materials Project. Materials Data on TlInS2 by Materials Project. United States. doi:https://doi.org/10.17188/1729184
The Materials Project. 2020. "Materials Data on TlInS2 by Materials Project". United States. doi:https://doi.org/10.17188/1729184. https://www.osti.gov/servlets/purl/1729184. Pub date:Tue May 05 00:00:00 EDT 2020
@article{osti_1729184,
title = {Materials Data on TlInS2 by Materials Project},
author = {The Materials Project},
abstractNote = {TlInS2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tl1+ is bonded to two equivalent In3+ and six equivalent S2- atoms to form distorted TlIn2S6 hexagonal bipyramids that share corners with two equivalent TlIn2S6 hexagonal bipyramids, corners with six equivalent STl3InS trigonal bipyramids, edges with six equivalent TlIn2S6 hexagonal bipyramids, and edges with two equivalent STl3InS trigonal bipyramids. Both Tl–In bond lengths are 3.26 Å. There are four shorter (3.20 Å) and two longer (3.23 Å) Tl–S bond lengths. In3+ is bonded in a distorted linear geometry to two equivalent Tl1+ and two equivalent S2- atoms. Both In–S bond lengths are 3.04 Å. S2- is bonded to three equivalent Tl1+, one In3+, and one S2- atom to form distorted STl3InS trigonal bipyramids that share corners with three equivalent TlIn2S6 hexagonal bipyramids, corners with ten equivalent STl3InS trigonal bipyramids, an edgeedge with one TlIn2S6 hexagonal bipyramid, and edges with three equivalent STl3InS trigonal bipyramids. The S–S bond length is 2.10 Å.},
doi = {10.17188/1729184},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}