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Title: Materials Data on TlInSiS4 by Materials Project

Abstract

TlInSiS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. 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 3.12–3.89 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.26–3.54 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra and corners with two SiS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.45–2.55 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with two equivalent InS4 tetrahedra and an edgeedge with one SiS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.12–2.19 Å. In the second Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with two equivalent InS4 tetrahedra and an edgeedge with one SiS4 tetrahedra. There are two shorter (2.13 Å) and two longermore » (2.17 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Tl1+ and two equivalent In3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Tl1+ and two equivalent In3+ atoms. In the third S2- site, S2- is bonded in an L-shaped geometry to two Si4+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Tl1+, one In3+, and one Si4+ atom. In the fifth S2- site, S2- is bonded in a distorted L-shaped geometry to three equivalent Tl1+ and two Si4+ atoms. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to one Tl1+, one In3+, and one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-556744
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; TlInSiS4; In-S-Si-Tl
OSTI Identifier:
1269512
DOI:
https://doi.org/10.17188/1269512

Citation Formats

The Materials Project. Materials Data on TlInSiS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269512.
The Materials Project. Materials Data on TlInSiS4 by Materials Project. United States. doi:https://doi.org/10.17188/1269512
The Materials Project. 2020. "Materials Data on TlInSiS4 by Materials Project". United States. doi:https://doi.org/10.17188/1269512. https://www.osti.gov/servlets/purl/1269512. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1269512,
title = {Materials Data on TlInSiS4 by Materials Project},
author = {The Materials Project},
abstractNote = {TlInSiS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. 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 3.12–3.89 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.26–3.54 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra and corners with two SiS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.45–2.55 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with two equivalent InS4 tetrahedra and an edgeedge with one SiS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.12–2.19 Å. In the second Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with two equivalent InS4 tetrahedra and an edgeedge with one SiS4 tetrahedra. There are two shorter (2.13 Å) and two longer (2.17 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Tl1+ and two equivalent In3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Tl1+ and two equivalent In3+ atoms. In the third S2- site, S2- is bonded in an L-shaped geometry to two Si4+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Tl1+, one In3+, and one Si4+ atom. In the fifth S2- site, S2- is bonded in a distorted L-shaped geometry to three equivalent Tl1+ and two Si4+ atoms. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to one Tl1+, one In3+, and one Si4+ atom.},
doi = {10.17188/1269512},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}