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Title: Materials Data on AgAsS16N16(O4F3)2 by Materials Project

Abstract

AgS12(N2O)6(N2S2O)2AsF6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two AgS12(N2O)6 clusters, two AsF6 clusters, and two N2S2O clusters. In each AgS12(N2O)6 cluster, Ag1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.83–3.24 Å. There are twelve inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.64 Å) N–S bond length. In the second N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.58 Å) N–S bond length. In the third N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.60 Å) N–S bond length. In the fourth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.64 Å) N–S bond length. In the fifth N3+ site, N3+ is bonded in a bent 120 degrees geometrymore » to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.65 Å) N–S bond length. In the sixth N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.59 Å) N–S bond length. In the seventh N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.59 Å) N–S bond length. In the eighth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.63 Å) N–S bond length. In the ninth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.65 Å) N–S bond length. In the tenth N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.59 Å) N–S bond length. In the eleventh N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.59 Å) N–S bond length. In the twelfth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.63 Å) N–S bond length. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the third S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two N3+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the fifth S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the sixth S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the seventh S2- site, S2- is bonded in a tetrahedral geometry to two N3+ and two O2- atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) S–O bond length. In the eighth S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the ninth S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the tenth S2- site, S2- is bonded in a tetrahedral geometry to two N3+ and two O2- atoms. Both S–O bond lengths are 1.45 Å. In the eleventh S2- site, S2- is bonded in a tetrahedral geometry to two N3+ and two O2- atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) S–O bond length. In the twelfth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two N3+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ag1+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Ag1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ag1+ and one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There is one shorter (1.77 Å) and five longer (1.78 Å) As–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In each N2S2O cluster, there are four inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.59 Å) N–S bond length. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.63 Å) N–S bond length. In the third N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.65 Å) N–S bond length. In the fourth N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.60 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to two N3+ and two O2- atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) S–O bond length. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1196797
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; AgAsS16N16(O4F3)2; Ag-As-F-N-O-S
OSTI Identifier:
1694750
DOI:
https://doi.org/10.17188/1694750

Citation Formats

The Materials Project. Materials Data on AgAsS16N16(O4F3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1694750.
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The Materials Project. Materials Data on AgAsS16N16(O4F3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1694750
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The Materials Project. 2020. "Materials Data on AgAsS16N16(O4F3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1694750. https://www.osti.gov/servlets/purl/1694750. Pub date:Thu Apr 30 00:00:00 EDT 2020
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@article{osti_1694750,
title = {Materials Data on AgAsS16N16(O4F3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {AgS12(N2O)6(N2S2O)2AsF6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two AgS12(N2O)6 clusters, two AsF6 clusters, and two N2S2O clusters. In each AgS12(N2O)6 cluster, Ag1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.83–3.24 Å. There are twelve inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.64 Å) N–S bond length. In the second N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.58 Å) N–S bond length. In the third N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.60 Å) N–S bond length. In the fourth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.64 Å) N–S bond length. In the fifth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.65 Å) N–S bond length. In the sixth N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.59 Å) N–S bond length. In the seventh N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.59 Å) N–S bond length. In the eighth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.63 Å) N–S bond length. In the ninth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.65 Å) N–S bond length. In the tenth N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.59 Å) N–S bond length. In the eleventh N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.59 Å) N–S bond length. In the twelfth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.63 Å) N–S bond length. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the third S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two N3+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the fifth S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the sixth S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the seventh S2- site, S2- is bonded in a tetrahedral geometry to two N3+ and two O2- atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) S–O bond length. In the eighth S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the ninth S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the tenth S2- site, S2- is bonded in a tetrahedral geometry to two N3+ and two O2- atoms. Both S–O bond lengths are 1.45 Å. In the eleventh S2- site, S2- is bonded in a tetrahedral geometry to two N3+ and two O2- atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) S–O bond length. In the twelfth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two N3+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ag1+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Ag1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ag1+ and one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There is one shorter (1.77 Å) and five longer (1.78 Å) As–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In each N2S2O cluster, there are four inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.59 Å) N–S bond length. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.63 Å) N–S bond length. In the third N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.65 Å) N–S bond length. In the fourth N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.60 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to two N3+ and two O2- atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) S–O bond length. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom.},
doi = {10.17188/1694750},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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DOI: https://doi.org/10.17188/1694750
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