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Title: Materials Data on S3N3ClO2 by Materials Project

Abstract

N3S3O2Cl crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight N3S3O2Cl 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 (1.56 Å) and one longer (1.67 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 (1.57 Å) and one longer (1.64 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 (1.56 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 bent 120 degrees geometry to two N+3.67+ atoms. 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 2.15 Å. In the third S2- site, S2- is bonded in a tetrahedral geometry to two N+3.67+ and two O2- atoms. Both S–O bond lengths are 1.44 Å. There aremore » 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. Cl1- is bonded in a single-bond geometry to one S2- atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-558667
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; S3N3ClO2; Cl-N-O-S
OSTI Identifier:
1270443
DOI:
10.17188/1270443

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on S3N3ClO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270443.
Persson, Kristin, & Project, Materials. Materials Data on S3N3ClO2 by Materials Project. United States. doi:10.17188/1270443.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on S3N3ClO2 by Materials Project". United States. doi:10.17188/1270443. https://www.osti.gov/servlets/purl/1270443. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1270443,
title = {Materials Data on S3N3ClO2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {N3S3O2Cl crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight N3S3O2Cl 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 (1.56 Å) and one longer (1.67 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 (1.57 Å) and one longer (1.64 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 (1.56 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 bent 120 degrees geometry to two N+3.67+ atoms. 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 2.15 Å. In the third S2- site, S2- is bonded in a tetrahedral geometry to two N+3.67+ and two O2- atoms. Both S–O bond lengths are 1.44 Å. 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. Cl1- is bonded in a single-bond geometry to one S2- atom.},
doi = {10.17188/1270443},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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