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Title: Materials Data on TlIn5S6 by Materials Project

Abstract

TlIn5S6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.19–3.52 Å. There are five inequivalent In+2.20+ sites. In the first In+2.20+ site, In+2.20+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are a spread of In–S bond distances ranging from 2.63–2.69 Å. In the second In+2.20+ site, In+2.20+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.56 Å) and one longer (2.61 Å) In–S bond lengths. In the third In+2.20+ site, In+2.20+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of In–S bond distances ranging from 2.55–3.24 Å. In the fourth In+2.20+ site, In+2.20+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.52 Å) and one longer (2.64 Å) In–S bond lengths. In the fifth In+2.20+ site, In+2.20+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of In–S bond distances ranging from 2.55–3.07 Å. There are six inequivalent S2- sites. In the first S2-more » site, S2- is bonded to two equivalent Tl1+ and three In+2.20+ atoms to form distorted edge-sharing STl2In3 trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five In+2.20+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Tl1+ and three In+2.20+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three equivalent In+2.20+ atoms. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four In+2.20+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Tl1+ and three In+2.20+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-505747
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; TlIn5S6; In-S-Tl
OSTI Identifier:
1262733
DOI:
10.17188/1262733

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on TlIn5S6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262733.
Persson, Kristin, & Project, Materials. Materials Data on TlIn5S6 by Materials Project. United States. doi:10.17188/1262733.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on TlIn5S6 by Materials Project". United States. doi:10.17188/1262733. https://www.osti.gov/servlets/purl/1262733. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1262733,
title = {Materials Data on TlIn5S6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {TlIn5S6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.19–3.52 Å. There are five inequivalent In+2.20+ sites. In the first In+2.20+ site, In+2.20+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are a spread of In–S bond distances ranging from 2.63–2.69 Å. In the second In+2.20+ site, In+2.20+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.56 Å) and one longer (2.61 Å) In–S bond lengths. In the third In+2.20+ site, In+2.20+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of In–S bond distances ranging from 2.55–3.24 Å. In the fourth In+2.20+ site, In+2.20+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.52 Å) and one longer (2.64 Å) In–S bond lengths. In the fifth In+2.20+ site, In+2.20+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of In–S bond distances ranging from 2.55–3.07 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Tl1+ and three In+2.20+ atoms to form distorted edge-sharing STl2In3 trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five In+2.20+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Tl1+ and three In+2.20+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three equivalent In+2.20+ atoms. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four In+2.20+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Tl1+ and three In+2.20+ atoms.},
doi = {10.17188/1262733},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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