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Title: Materials Data on P2SN2(Cl3O)2 by Materials Project

Abstract

P2N2S(OCl3)2 is alpha U structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four P2N2S(OCl3)2 clusters. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one N1+ and three Cl1- atoms to form distorted PNCl3 tetrahedra that share a cornercorner with one SN2O2 tetrahedra. The P–N bond length is 1.56 Å. There are one shorter (1.99 Å) and two longer (2.01 Å) P–Cl bond lengths. In the second P5+ site, P5+ is bonded to one N1+ and three Cl1- atoms to form distorted PNCl3 tetrahedra that share a cornercorner with one SN2O2 tetrahedra. The P–N bond length is 1.55 Å. There are one shorter (1.99 Å) and two longer (2.01 Å) P–Cl bond lengths. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.63 Å. In the second N1+ site, N1+ is bonded in a 2-coordinate geometry to one P5+ and one S2- atom. The N–S bond length is 1.63 Å. S2- is bonded to two N1+ and two O2- atoms to formmore » SN2O2 tetrahedra that share corners with two PNCl3 tetrahedra. There is one shorter (1.44 Å) and one longer (1.45 Å) S–O bond length. 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 six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1197977
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; P2SN2(Cl3O)2; Cl-N-O-P-S
OSTI Identifier:
1708265
DOI:
https://doi.org/10.17188/1708265

Citation Formats

The Materials Project. Materials Data on P2SN2(Cl3O)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1708265.
The Materials Project. Materials Data on P2SN2(Cl3O)2 by Materials Project. United States. doi:https://doi.org/10.17188/1708265
The Materials Project. 2020. "Materials Data on P2SN2(Cl3O)2 by Materials Project". United States. doi:https://doi.org/10.17188/1708265. https://www.osti.gov/servlets/purl/1708265. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1708265,
title = {Materials Data on P2SN2(Cl3O)2 by Materials Project},
author = {The Materials Project},
abstractNote = {P2N2S(OCl3)2 is alpha U structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four P2N2S(OCl3)2 clusters. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one N1+ and three Cl1- atoms to form distorted PNCl3 tetrahedra that share a cornercorner with one SN2O2 tetrahedra. The P–N bond length is 1.56 Å. There are one shorter (1.99 Å) and two longer (2.01 Å) P–Cl bond lengths. In the second P5+ site, P5+ is bonded to one N1+ and three Cl1- atoms to form distorted PNCl3 tetrahedra that share a cornercorner with one SN2O2 tetrahedra. The P–N bond length is 1.55 Å. There are one shorter (1.99 Å) and two longer (2.01 Å) P–Cl bond lengths. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.63 Å. In the second N1+ site, N1+ is bonded in a 2-coordinate geometry to one P5+ and one S2- atom. The N–S bond length is 1.63 Å. S2- is bonded to two N1+ and two O2- atoms to form SN2O2 tetrahedra that share corners with two PNCl3 tetrahedra. There is one shorter (1.44 Å) and one longer (1.45 Å) S–O bond length. 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 six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.},
doi = {10.17188/1708265},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}