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Title: Materials Data on TlGaS2 by Materials Project

Abstract

TlGaS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.31–3.79 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.32–3.77 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.31 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.31 Å) Ga–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to four Tl1+ and two Ga3+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to four Tl1+ and two Ga3+ atoms. In the third S2- site, S2- is bonded in a distorted water-likemore » geometry to four Tl1+ and two Ga3+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to four Tl1+ and two equivalent Ga3+ atoms. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to four Tl1+ and two equivalent Ga3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-4016
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; TlGaS2; Ga-S-Tl
OSTI Identifier:
1207733
DOI:
10.17188/1207733

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on TlGaS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207733.
Persson, Kristin, & Project, Materials. Materials Data on TlGaS2 by Materials Project. United States. doi:10.17188/1207733.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on TlGaS2 by Materials Project". United States. doi:10.17188/1207733. https://www.osti.gov/servlets/purl/1207733. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1207733,
title = {Materials Data on TlGaS2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {TlGaS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.31–3.79 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.32–3.77 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.31 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.31 Å) Ga–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to four Tl1+ and two Ga3+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to four Tl1+ and two Ga3+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to four Tl1+ and two Ga3+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to four Tl1+ and two equivalent Ga3+ atoms. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to four Tl1+ and two equivalent Ga3+ atoms.},
doi = {10.17188/1207733},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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