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Title: Materials Data on SNClO by Materials Project

Abstract

NSOCl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four NSOCl clusters. there are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.59 Å. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.59 Å) N–S bond length. In the third N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.59 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two N5+, one O2-, and one Cl1- atom to form distorted corner-sharing SN2ClO tetrahedra. The S–O bond length is 1.43 Å. The S–Cl bond length is 2.03 Å. In the second S2- site, S2- is bonded to two N5+, one O2-, and one Cl1- atom to form corner-sharing SN2ClO tetrahedra. The S–O bond length is 1.42 Å. The S–Cl bond length is 2.04 Å. In the third S2- site, S2- is bonded to two N5+, one O2-, and onemore » Cl1- atom to form corner-sharing SN2ClO tetrahedra. The S–O bond length is 1.43 Å. The S–Cl bond length is 2.05 Å. There are three 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. In the third O2- site, 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 distorted single-bond geometry to one S2- atom.« less

Publication Date:
Other Number(s):
mp-667281
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; SNClO; Cl-N-O-S
OSTI Identifier:
1281484
DOI:
10.17188/1281484

Citation Formats

The Materials Project. Materials Data on SNClO by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281484.
The Materials Project. Materials Data on SNClO by Materials Project. United States. doi:10.17188/1281484.
The Materials Project. 2020. "Materials Data on SNClO by Materials Project". United States. doi:10.17188/1281484. https://www.osti.gov/servlets/purl/1281484. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1281484,
title = {Materials Data on SNClO by Materials Project},
author = {The Materials Project},
abstractNote = {NSOCl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four NSOCl clusters. there are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.59 Å. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.59 Å) N–S bond length. In the third N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.59 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two N5+, one O2-, and one Cl1- atom to form distorted corner-sharing SN2ClO tetrahedra. The S–O bond length is 1.43 Å. The S–Cl bond length is 2.03 Å. In the second S2- site, S2- is bonded to two N5+, one O2-, and one Cl1- atom to form corner-sharing SN2ClO tetrahedra. The S–O bond length is 1.42 Å. The S–Cl bond length is 2.04 Å. In the third S2- site, S2- is bonded to two N5+, one O2-, and one Cl1- atom to form corner-sharing SN2ClO tetrahedra. The S–O bond length is 1.43 Å. The S–Cl bond length is 2.05 Å. There are three 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. In the third O2- site, 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 distorted single-bond geometry to one S2- atom.},
doi = {10.17188/1281484},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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