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

Abstract

Ag8SiS6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.55 Å. In the second 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 2.59–2.96 Å. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two S2- atoms. There are one shorter (2.45 Å) and one longer (2.47 Å) Ag–S bond lengths. In the fourth Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with two equivalent SiS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.64–2.74 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.48–3.09 Å. In the sixth 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 2.56–2.64 Å. Inmore » the seventh 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 2.57–2.96 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 2.51–2.64 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra. There are two shorter (2.15 Å) and two longer (2.16 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three Ag1+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-7614
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; Si(Ag4S3)2; Ag-S-Si
OSTI Identifier:
1291894
DOI:
10.17188/1291894

Citation Formats

The Materials Project. Materials Data on Si(Ag4S3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291894.
The Materials Project. Materials Data on Si(Ag4S3)2 by Materials Project. United States. doi:10.17188/1291894.
The Materials Project. 2020. "Materials Data on Si(Ag4S3)2 by Materials Project". United States. doi:10.17188/1291894. https://www.osti.gov/servlets/purl/1291894. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1291894,
title = {Materials Data on Si(Ag4S3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ag8SiS6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–2.55 Å. In the second 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 2.59–2.96 Å. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two S2- atoms. There are one shorter (2.45 Å) and one longer (2.47 Å) Ag–S bond lengths. In the fourth Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with two equivalent SiS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.64–2.74 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.48–3.09 Å. In the sixth 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 2.56–2.64 Å. In the seventh 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 2.57–2.96 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 2.51–2.64 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra. There are two shorter (2.15 Å) and two longer (2.16 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three Ag1+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Si4+ atom.},
doi = {10.17188/1291894},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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