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Title: Materials Data on Si3Ag10S11 by Materials Project

Abstract

Ag10Si3S11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Ag1+ sites. In the first 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 2.57–2.81 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three S2- atoms. There are two shorter (2.45 Å) and one longer (3.11 Å) Ag–S bond lengths. In the third Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra and corners with four SiS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.57–2.68 Å. In the fourth Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra, corners with four SiS4 tetrahedra, and a cornercorner with one AgS4 trigonal pyramid. There are a spread of Ag–S bond distances ranging from 2.54–2.68 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 2.55–2.74 Å. In the sixthmore » Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 trigonal pyramids that share a cornercorner with one AgS4 tetrahedra and corners with four SiS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.54–2.77 Å. In the seventh 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 2.58–3.07 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 2.53–2.78 Å. In the ninth 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 2.53–2.75 Å. In the tenth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.49–2.82 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with three AgS4 tetrahedra and corners with three equivalent AgS4 trigonal pyramids. There are a spread of Si–S bond distances ranging from 2.14–2.18 Å. In the second Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one SiS4 tetrahedra and corners with three AgS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.11–2.20 Å. In the third Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one SiS4 tetrahedra, corners with two AgS4 tetrahedra, and a cornercorner with one AgS4 trigonal pyramid. There are a spread of Si–S bond distances ranging from 2.13–2.18 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Ag1+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Ag1+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a distorted tetrahedral geometry to three Ag1+ and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Si4+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Ag1+ and one Si4+ atom. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Si4+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a 2-coordinate geometry to one Ag1+ and two Si4+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Si4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1219303
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Si3Ag10S11; Ag-S-Si
OSTI Identifier:
1743861
DOI:
https://doi.org/10.17188/1743861

Citation Formats

The Materials Project. Materials Data on Si3Ag10S11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1743861.
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The Materials Project. Materials Data on Si3Ag10S11 by Materials Project. United States. doi:https://doi.org/10.17188/1743861
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The Materials Project. 2020. "Materials Data on Si3Ag10S11 by Materials Project". United States. doi:https://doi.org/10.17188/1743861. https://www.osti.gov/servlets/purl/1743861. Pub date:Wed Apr 29 00:00:00 EDT 2020
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@article{osti_1743861,
title = {Materials Data on Si3Ag10S11 by Materials Project},
author = {The Materials Project},
abstractNote = {Ag10Si3S11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Ag1+ sites. In the first 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 2.57–2.81 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three S2- atoms. There are two shorter (2.45 Å) and one longer (3.11 Å) Ag–S bond lengths. In the third Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra and corners with four SiS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.57–2.68 Å. In the fourth Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra, corners with four SiS4 tetrahedra, and a cornercorner with one AgS4 trigonal pyramid. There are a spread of Ag–S bond distances ranging from 2.54–2.68 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 2.55–2.74 Å. In the sixth Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 trigonal pyramids that share a cornercorner with one AgS4 tetrahedra and corners with four SiS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.54–2.77 Å. In the seventh 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 2.58–3.07 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 2.53–2.78 Å. In the ninth 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 2.53–2.75 Å. In the tenth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.49–2.82 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with three AgS4 tetrahedra and corners with three equivalent AgS4 trigonal pyramids. There are a spread of Si–S bond distances ranging from 2.14–2.18 Å. In the second Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one SiS4 tetrahedra and corners with three AgS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.11–2.20 Å. In the third Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one SiS4 tetrahedra, corners with two AgS4 tetrahedra, and a cornercorner with one AgS4 trigonal pyramid. There are a spread of Si–S bond distances ranging from 2.13–2.18 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Ag1+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Ag1+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a distorted tetrahedral geometry to three Ag1+ and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Si4+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Ag1+ and one Si4+ atom. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Si4+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a 2-coordinate geometry to one Ag1+ and two Si4+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Si4+ atom.},
doi = {10.17188/1743861},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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DOI: https://doi.org/10.17188/1743861
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