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Title: Materials Data on AgAsS6N4(OF3)2 by Materials Project

Abstract

AgAsN4S6(OF3)2 crystallizes in the orthorhombic Pcca space group. The structure is two-dimensional and consists of one AgAsN4S6(OF3)2 sheet oriented in the (0, 1, 0) direction. Ag1+ is bonded in a 6-coordinate geometry to two equivalent N4+, two equivalent O2-, and two equivalent F1- atoms. Both Ag–N bond lengths are 2.32 Å. Both Ag–O bond lengths are 2.57 Å. Both Ag–F bond lengths are 2.86 Å. As5+ is bonded in an octahedral geometry to six F1- atoms. All As–F bond lengths are 1.78 Å. There are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.61 Å) N–S bond length. In the second N4+ site, N4+ is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two S2- atoms. There is one shorter (1.62 Å) and one longer (1.67 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one N4+ and one O2- atom. The S–O bond length is 1.48 Å. In the second S2- site, S2- is bonded in amore » water-like geometry to two N4+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one N4+ atom. O2- is bonded in a 1-coordinate geometry to one Ag1+ and one S2- atom. There are three 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 distorted single-bond geometry to one Ag1+ and one As5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-649756
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; AgAsS6N4(OF3)2; Ag-As-F-N-O-S
OSTI Identifier:
1280916
DOI:
https://doi.org/10.17188/1280916

Citation Formats

The Materials Project. Materials Data on AgAsS6N4(OF3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280916.
The Materials Project. Materials Data on AgAsS6N4(OF3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1280916
The Materials Project. 2020. "Materials Data on AgAsS6N4(OF3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1280916. https://www.osti.gov/servlets/purl/1280916. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1280916,
title = {Materials Data on AgAsS6N4(OF3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {AgAsN4S6(OF3)2 crystallizes in the orthorhombic Pcca space group. The structure is two-dimensional and consists of one AgAsN4S6(OF3)2 sheet oriented in the (0, 1, 0) direction. Ag1+ is bonded in a 6-coordinate geometry to two equivalent N4+, two equivalent O2-, and two equivalent F1- atoms. Both Ag–N bond lengths are 2.32 Å. Both Ag–O bond lengths are 2.57 Å. Both Ag–F bond lengths are 2.86 Å. As5+ is bonded in an octahedral geometry to six F1- atoms. All As–F bond lengths are 1.78 Å. There are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.61 Å) N–S bond length. In the second N4+ site, N4+ is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two S2- atoms. There is one shorter (1.62 Å) and one longer (1.67 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one N4+ and one O2- atom. The S–O bond length is 1.48 Å. In the second S2- site, S2- is bonded in a water-like geometry to two N4+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one N4+ atom. O2- is bonded in a 1-coordinate geometry to one Ag1+ and one S2- atom. There are three 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 distorted single-bond geometry to one Ag1+ and one As5+ atom.},
doi = {10.17188/1280916},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}