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Title: Materials Data on PS2N3Cl2(OF)2 by Materials Project

Abstract

PCl2N3S2(OF)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(OF)2 clusters. In each N3S2(OF)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 1.54 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 1.54 Å. In the third N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.58 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two N+2.33+, one O2-, and one F1- atom to form corner-sharing SN2OF tetrahedra. The S–O bond length is 1.42 Å. The S–F bond length is 1.61 Å. In the second S2- site, S2- is bonded to two N+2.33+, one O2-, and one F1- atom to form corner-sharing SN2OF tetrahedra. The S–O bond length is 1.42 Å. The S–F bond length is 1.61 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in amore » 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 F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom.« less

Publication Date:
Other Number(s):
mp-558888
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; PS2N3Cl2(OF)2; Cl-F-N-O-P-S
OSTI Identifier:
1270543
DOI:
https://doi.org/10.17188/1270543

Citation Formats

The Materials Project. Materials Data on PS2N3Cl2(OF)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270543.
The Materials Project. Materials Data on PS2N3Cl2(OF)2 by Materials Project. United States. doi:https://doi.org/10.17188/1270543
The Materials Project. 2020. "Materials Data on PS2N3Cl2(OF)2 by Materials Project". United States. doi:https://doi.org/10.17188/1270543. https://www.osti.gov/servlets/purl/1270543. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1270543,
title = {Materials Data on PS2N3Cl2(OF)2 by Materials Project},
author = {The Materials Project},
abstractNote = {PCl2N3S2(OF)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(OF)2 clusters. In each N3S2(OF)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 1.54 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 1.54 Å. In the third N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.58 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two N+2.33+, one O2-, and one F1- atom to form corner-sharing SN2OF tetrahedra. The S–O bond length is 1.42 Å. The S–F bond length is 1.61 Å. In the second S2- site, S2- is bonded to two N+2.33+, one O2-, and one F1- atom to form corner-sharing SN2OF tetrahedra. The S–O bond length is 1.42 Å. The S–F bond length is 1.61 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 F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom.},
doi = {10.17188/1270543},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}