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Title: Materials Data on TlIn5S8 by Materials Project

Abstract

TlIn5S8 crystallizes in the triclinic P1 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 3.24–3.73 Å. There are five inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of In–S bond distances ranging from 2.57–2.74 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of In–S bond distances ranging from 2.56–2.87 Å. In the third In3+ site, In3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of In–S bond distances ranging from 2.44–3.28 Å. In the fourth In3+ site, In3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of In–S bond distances ranging from 2.43–2.62 Å. In the fifth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge andmore » corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of In–S bond distances ranging from 2.51–2.75 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three In3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three In3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the fourth S2- site, S2- is bonded to four In3+ atoms to form SIn4 trigonal pyramids that share corners with four SIn4 trigonal pyramids and an edgeedge with one STlIn4 trigonal pyramid. In the fifth S2- site, S2- is bonded to one Tl1+ and four In3+ atoms to form a mixture of distorted edge and corner-sharing STlIn4 trigonal pyramids. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to five In3+ atoms. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three In3+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three In3+ atoms.« less

Publication Date:
Other Number(s):
mp-1100996
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; TlIn5S8; In-S-Tl
OSTI Identifier:
1664147
DOI:
https://doi.org/10.17188/1664147

Citation Formats

The Materials Project. Materials Data on TlIn5S8 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1664147.
The Materials Project. Materials Data on TlIn5S8 by Materials Project. United States. doi:https://doi.org/10.17188/1664147
The Materials Project. 2018. "Materials Data on TlIn5S8 by Materials Project". United States. doi:https://doi.org/10.17188/1664147. https://www.osti.gov/servlets/purl/1664147. Pub date:Sun Jul 15 00:00:00 EDT 2018
@article{osti_1664147,
title = {Materials Data on TlIn5S8 by Materials Project},
author = {The Materials Project},
abstractNote = {TlIn5S8 crystallizes in the triclinic P1 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 3.24–3.73 Å. There are five inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of In–S bond distances ranging from 2.57–2.74 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of In–S bond distances ranging from 2.56–2.87 Å. In the third In3+ site, In3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of In–S bond distances ranging from 2.44–3.28 Å. In the fourth In3+ site, In3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of In–S bond distances ranging from 2.43–2.62 Å. In the fifth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of In–S bond distances ranging from 2.51–2.75 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three In3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three In3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the fourth S2- site, S2- is bonded to four In3+ atoms to form SIn4 trigonal pyramids that share corners with four SIn4 trigonal pyramids and an edgeedge with one STlIn4 trigonal pyramid. In the fifth S2- site, S2- is bonded to one Tl1+ and four In3+ atoms to form a mixture of distorted edge and corner-sharing STlIn4 trigonal pyramids. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to five In3+ atoms. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three In3+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three In3+ atoms.},
doi = {10.17188/1664147},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}