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Title: Materials Data on Ti(Ag4S3)2 by Materials Project

Abstract

Ag8TiS6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ti4+ is bonded to four S2- atoms to form TiS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra and corners with two equivalent AgS4 trigonal pyramids. There are a spread of Ti–S bond distances ranging from 2.29–2.31 Å. There are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.51–2.88 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.48–3.46 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.75 Å. In the fourth Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 trigonal pyramids that share corners with two equivalent TiS4 tetrahedra and corners with three equivalent AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.59–2.80 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to fourmore » S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–3.20 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.56–3.29 Å. In the seventh Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with two equivalent TiS4 tetrahedra and corners with three equivalent AgS4 trigonal pyramids. There are a spread of Ag–S bond distances ranging from 2.62–2.72 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–2.75 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to eight Ag1+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal bipyramidal geometry to one Ti4+ and four Ag1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Ti4+ and four Ag1+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one Ti4+ and four Ag1+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Ti4+ and three Ag1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-557833
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; Ti(Ag4S3)2; Ag-S-Ti
OSTI Identifier:
1270037
DOI:
10.17188/1270037

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ti(Ag4S3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270037.
Persson, Kristin, & Project, Materials. Materials Data on Ti(Ag4S3)2 by Materials Project. United States. doi:10.17188/1270037.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ti(Ag4S3)2 by Materials Project". United States. doi:10.17188/1270037. https://www.osti.gov/servlets/purl/1270037. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1270037,
title = {Materials Data on Ti(Ag4S3)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ag8TiS6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ti4+ is bonded to four S2- atoms to form TiS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra and corners with two equivalent AgS4 trigonal pyramids. There are a spread of Ti–S bond distances ranging from 2.29–2.31 Å. There are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.51–2.88 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.48–3.46 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.75 Å. In the fourth Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 trigonal pyramids that share corners with two equivalent TiS4 tetrahedra and corners with three equivalent AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.59–2.80 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–3.20 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.56–3.29 Å. In the seventh Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with two equivalent TiS4 tetrahedra and corners with three equivalent AgS4 trigonal pyramids. There are a spread of Ag–S bond distances ranging from 2.62–2.72 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–2.75 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to eight Ag1+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal bipyramidal geometry to one Ti4+ and four Ag1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Ti4+ and four Ag1+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one Ti4+ and four Ag1+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Ti4+ and three Ag1+ atoms.},
doi = {10.17188/1270037},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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