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Title: Materials Data on Sb4S7N2 by Materials Project

Abstract

(Sb2S3)2SN2 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of eight SN2 clusters and four Sb2S3 ribbons oriented in the (0, 1, 0) direction. In each SN2 cluster, there are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.47 Å. In the second N3- site, N3- is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.47 Å. S2- is bonded in a linear geometry to two N3- atoms. In each Sb2S3 ribbon, there are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.47 Å) and one longer (2.49 Å) Sb–S bond lengths. In the second Sb5+ site, Sb5+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.46 Å) and two longer (2.48 Å) Sb–S bond lengths. In the third Sb5+ site, Sb5+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.46 Å) and two longer (2.49 Å) Sb–S bond lengths.more » In the fourth Sb5+ site, Sb5+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.46 Å) and one longer (2.55 Å) Sb–S bond lengths. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two Sb5+ atoms. There are one shorter (2.47 Å) and one longer (2.49 Å) S–Sb bond lengths. In the second S2- site, S2- is bonded in a distorted water-like geometry to two Sb5+ atoms. The S–Sb bond length is 2.48 Å. In the third S2- site, S2- is bonded in a water-like geometry to two Sb5+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to two Sb5+ atoms. The S–Sb bond length is 2.49 Å. In the fifth S2- site, S2- is bonded in an L-shaped geometry to two Sb5+ atoms. In the sixth S2- site, S2- is bonded in an L-shaped geometry to two Sb5+ atoms. There are one shorter (2.49 Å) and one longer (2.55 Å) S–Sb bond lengths. In the seventh S2- site, S2- is bonded in a water-like geometry to two Sb5+ atoms. The S–Sb bond length is 2.48 Å. In the eighth S2- site, S2- is bonded in a water-like geometry to two Sb5+ atoms. In the ninth S2- site, S2- is bonded in a water-like geometry to two Sb5+ atoms. There are one shorter (2.46 Å) and one longer (2.47 Å) S–Sb bond lengths. In the tenth S2- site, S2- is bonded in a water-like geometry to two Sb5+ atoms. The S–Sb bond length is 2.47 Å. In the eleventh S2- site, S2- is bonded in a water-like geometry to two Sb5+ atoms. The S–Sb bond length is 2.46 Å. In the twelfth S2- site, S2- is bonded in a water-like geometry to two Sb5+ atoms. The S–Sb bond length is 2.46 Å.« less

Publication Date:
Other Number(s):
mp-1179822
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; Sb4S7N2; N-S-Sb
OSTI Identifier:
1749298
DOI:
https://doi.org/10.17188/1749298

Citation Formats

The Materials Project. Materials Data on Sb4S7N2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749298.
The Materials Project. Materials Data on Sb4S7N2 by Materials Project. United States. doi:https://doi.org/10.17188/1749298
The Materials Project. 2020. "Materials Data on Sb4S7N2 by Materials Project". United States. doi:https://doi.org/10.17188/1749298. https://www.osti.gov/servlets/purl/1749298. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1749298,
title = {Materials Data on Sb4S7N2 by Materials Project},
author = {The Materials Project},
abstractNote = {(Sb2S3)2SN2 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of eight SN2 clusters and four Sb2S3 ribbons oriented in the (0, 1, 0) direction. In each SN2 cluster, there are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.47 Å. In the second N3- site, N3- is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.47 Å. S2- is bonded in a linear geometry to two N3- atoms. In each Sb2S3 ribbon, there are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.47 Å) and one longer (2.49 Å) Sb–S bond lengths. In the second Sb5+ site, Sb5+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.46 Å) and two longer (2.48 Å) Sb–S bond lengths. In the third Sb5+ site, Sb5+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.46 Å) and two longer (2.49 Å) Sb–S bond lengths. In the fourth Sb5+ site, Sb5+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.46 Å) and one longer (2.55 Å) Sb–S bond lengths. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two Sb5+ atoms. There are one shorter (2.47 Å) and one longer (2.49 Å) S–Sb bond lengths. In the second S2- site, S2- is bonded in a distorted water-like geometry to two Sb5+ atoms. The S–Sb bond length is 2.48 Å. In the third S2- site, S2- is bonded in a water-like geometry to two Sb5+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to two Sb5+ atoms. The S–Sb bond length is 2.49 Å. In the fifth S2- site, S2- is bonded in an L-shaped geometry to two Sb5+ atoms. In the sixth S2- site, S2- is bonded in an L-shaped geometry to two Sb5+ atoms. There are one shorter (2.49 Å) and one longer (2.55 Å) S–Sb bond lengths. In the seventh S2- site, S2- is bonded in a water-like geometry to two Sb5+ atoms. The S–Sb bond length is 2.48 Å. In the eighth S2- site, S2- is bonded in a water-like geometry to two Sb5+ atoms. In the ninth S2- site, S2- is bonded in a water-like geometry to two Sb5+ atoms. There are one shorter (2.46 Å) and one longer (2.47 Å) S–Sb bond lengths. In the tenth S2- site, S2- is bonded in a water-like geometry to two Sb5+ atoms. The S–Sb bond length is 2.47 Å. In the eleventh S2- site, S2- is bonded in a water-like geometry to two Sb5+ atoms. The S–Sb bond length is 2.46 Å. In the twelfth S2- site, S2- is bonded in a water-like geometry to two Sb5+ atoms. The S–Sb bond length is 2.46 Å.},
doi = {10.17188/1749298},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}