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Title: Materials Data on S3N3Cl3O by Materials Project

Abstract

N3S3OCl3 is alpha boron-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight N3S3OCl3 clusters. In four of the N3S3OCl3 clusters, there are three inequivalent N+3.67+ sites. In the first N+3.67+ site, N+3.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.62 Å) N–S bond length. In the second N+3.67+ site, N+3.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.62 Å) N–S bond length. In the third N+3.67+ site, N+3.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.61 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two N+3.67+ and one Cl1- atom. The S–Cl bond length is 2.16 Å. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two N+3.67+ and one Cl1- atom. The S–Cl bond length is 2.16 Å. In the third S2- site, S2- is bondedmore » in a distorted tetrahedral geometry to two N+3.67+, one O2-, and one Cl1- atom. The S–O bond length is 1.43 Å. The S–Cl bond length is 2.05 Å. O2- is bonded in a single-bond geometry to one S2- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In four of the N3S3OCl3 clusters, there are three inequivalent N+3.67+ sites. In the first N+3.67+ site, N+3.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.61 Å. In the second N+3.67+ site, N+3.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.62 Å) N–S bond length. In the third N+3.67+ site, N+3.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.63 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two N+3.67+ and one Cl1- atom. The S–Cl bond length is 2.14 Å. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two N+3.67+ and one Cl1- atom. The S–Cl bond length is 2.14 Å. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to two N+3.67+, one O2-, and one Cl1- atom. The S–O bond length is 1.43 Å. The S–Cl bond length is 2.05 Å. O2- is bonded in a single-bond geometry to one S2- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom.« less

Publication Date:
Other Number(s):
mp-1203684
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; S3N3Cl3O; Cl-N-O-S
OSTI Identifier:
1686590
DOI:
https://doi.org/10.17188/1686590

Citation Formats

The Materials Project. Materials Data on S3N3Cl3O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1686590.
The Materials Project. Materials Data on S3N3Cl3O by Materials Project. United States. doi:https://doi.org/10.17188/1686590
The Materials Project. 2020. "Materials Data on S3N3Cl3O by Materials Project". United States. doi:https://doi.org/10.17188/1686590. https://www.osti.gov/servlets/purl/1686590. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1686590,
title = {Materials Data on S3N3Cl3O by Materials Project},
author = {The Materials Project},
abstractNote = {N3S3OCl3 is alpha boron-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight N3S3OCl3 clusters. In four of the N3S3OCl3 clusters, there are three inequivalent N+3.67+ sites. In the first N+3.67+ site, N+3.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.62 Å) N–S bond length. In the second N+3.67+ site, N+3.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.62 Å) N–S bond length. In the third N+3.67+ site, N+3.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.61 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two N+3.67+ and one Cl1- atom. The S–Cl bond length is 2.16 Å. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two N+3.67+ and one Cl1- atom. The S–Cl bond length is 2.16 Å. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to two N+3.67+, one O2-, and one Cl1- atom. The S–O bond length is 1.43 Å. The S–Cl bond length is 2.05 Å. O2- is bonded in a single-bond geometry to one S2- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In four of the N3S3OCl3 clusters, there are three inequivalent N+3.67+ sites. In the first N+3.67+ site, N+3.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.61 Å. In the second N+3.67+ site, N+3.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.62 Å) N–S bond length. In the third N+3.67+ site, N+3.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.63 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two N+3.67+ and one Cl1- atom. The S–Cl bond length is 2.14 Å. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two N+3.67+ and one Cl1- atom. The S–Cl bond length is 2.14 Å. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to two N+3.67+, one O2-, and one Cl1- atom. The S–O bond length is 1.43 Å. The S–Cl bond length is 2.05 Å. O2- is bonded in a single-bond geometry to one S2- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom.},
doi = {10.17188/1686590},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}