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Title: Materials Data on PS2N3(Cl2O)2 by Materials Project

Abstract

PCl2N3S2(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four phosphonous dichloride molecules and four N3S2(OCl)2 clusters. In each N3S2(OCl)2 cluster, there are three inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a distorted single-bond geometry to one S2- atom. The N–S bond length is 1.55 Å. In the second N+2.33+ site, N+2.33+ is bonded in a distorted single-bond geometry to one S2- atom. The N–S bond length is 1.56 Å. In the third N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.60 Å) N–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two N+2.33+, 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 2.07 Å. In the second S2- site, S2- is bonded to two N+2.33+, 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 2.06 Å. There are two inequivalent O2- sites. Inmore » 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. There are two 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.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-559089
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; PS2N3(Cl2O)2; Cl-N-O-P-S
OSTI Identifier:
1270664
DOI:
10.17188/1270664

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on PS2N3(Cl2O)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270664.
Persson, Kristin, & Project, Materials. Materials Data on PS2N3(Cl2O)2 by Materials Project. United States. doi:10.17188/1270664.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on PS2N3(Cl2O)2 by Materials Project". United States. doi:10.17188/1270664. https://www.osti.gov/servlets/purl/1270664. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1270664,
title = {Materials Data on PS2N3(Cl2O)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {PCl2N3S2(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four phosphonous dichloride molecules and four N3S2(OCl)2 clusters. In each N3S2(OCl)2 cluster, there are three inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a distorted single-bond geometry to one S2- atom. The N–S bond length is 1.55 Å. In the second N+2.33+ site, N+2.33+ is bonded in a distorted single-bond geometry to one S2- atom. The N–S bond length is 1.56 Å. In the third N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.60 Å) N–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two N+2.33+, 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 2.07 Å. In the second S2- site, S2- is bonded to two N+2.33+, 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 2.06 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. There are two 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.},
doi = {10.17188/1270664},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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