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Title: Materials Data on Tl3Ga9S13O2 by Materials Project

Abstract

Tl3Ga9S13O2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.40–3.75 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. All Tl–S bond lengths are 3.55 Å. In the third Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are three shorter (3.39 Å) and six longer (3.51 Å) Tl–S bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to three S2- and one O2- atom to form corner-sharing GaS3O tetrahedra. There are a spread of Ga–S bond distances ranging from 2.26–2.37 Å. The Ga–O bond length is 1.91 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.25–2.35 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to three Tl1+ and two Ga3+ atoms. Inmore » the second S2- site, S2- is bonded in a distorted water-like geometry to two Tl1+ and two equivalent Ga3+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Tl1+ and three Ga3+ atoms. In the fourth S2- site, S2- is bonded in a trigonal planar geometry to two equivalent Tl1+ and three equivalent Ga3+ atoms. O2- is bonded in a trigonal planar geometry to three equivalent Ga3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-556717
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; Tl3Ga9S13O2; Ga-O-S-Tl
OSTI Identifier:
1269497
DOI:
10.17188/1269497

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Tl3Ga9S13O2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269497.
Persson, Kristin, & Project, Materials. Materials Data on Tl3Ga9S13O2 by Materials Project. United States. doi:10.17188/1269497.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Tl3Ga9S13O2 by Materials Project". United States. doi:10.17188/1269497. https://www.osti.gov/servlets/purl/1269497. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1269497,
title = {Materials Data on Tl3Ga9S13O2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Tl3Ga9S13O2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.40–3.75 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. All Tl–S bond lengths are 3.55 Å. In the third Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are three shorter (3.39 Å) and six longer (3.51 Å) Tl–S bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to three S2- and one O2- atom to form corner-sharing GaS3O tetrahedra. There are a spread of Ga–S bond distances ranging from 2.26–2.37 Å. The Ga–O bond length is 1.91 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.25–2.35 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to three Tl1+ and two Ga3+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to two Tl1+ and two equivalent Ga3+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Tl1+ and three Ga3+ atoms. In the fourth S2- site, S2- is bonded in a trigonal planar geometry to two equivalent Tl1+ and three equivalent Ga3+ atoms. O2- is bonded in a trigonal planar geometry to three equivalent Ga3+ atoms.},
doi = {10.17188/1269497},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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