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Title: Materials Data on P2SN3Cl5O by Materials Project

Abstract

P2N3SOCl5 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four P2N3SOCl5 clusters. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N+0.33- and two Cl1- atoms to form PN2Cl2 tetrahedra that share a cornercorner with one PN2Cl2 tetrahedra and a cornercorner with one SN2ClO tetrahedra. There is one shorter (1.59 Å) and one longer (1.62 Å) P–N bond length. There are one shorter (1.99 Å) and one longer (2.01 Å) P–Cl bond lengths. In the second P5+ site, P5+ is bonded to two N+0.33- and two Cl1- atoms to form PN2Cl2 tetrahedra that share a cornercorner with one PN2Cl2 tetrahedra and a cornercorner with one SN2ClO tetrahedra. There is one shorter (1.59 Å) and one longer (1.62 Å) P–N bond length. Both P–Cl bond lengths are 2.00 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.57 Å.more » In the third N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.57 Å. S2- is bonded to two N+0.33-, one O2-, and one Cl1- atom to form distorted SN2ClO tetrahedra that share corners with two PN2Cl2 tetrahedra. The S–O bond length is 1.43 Å. The S–Cl bond length is 2.09 Å. O2- is bonded in a single-bond geometry to one S2- atom. There are five 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 S2- 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.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-556186
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; P2SN3Cl5O; Cl-N-O-P-S
OSTI Identifier:
1269217
DOI:
10.17188/1269217

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on P2SN3Cl5O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269217.
Persson, Kristin, & Project, Materials. Materials Data on P2SN3Cl5O by Materials Project. United States. doi:10.17188/1269217.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on P2SN3Cl5O by Materials Project". United States. doi:10.17188/1269217. https://www.osti.gov/servlets/purl/1269217. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1269217,
title = {Materials Data on P2SN3Cl5O by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {P2N3SOCl5 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four P2N3SOCl5 clusters. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N+0.33- and two Cl1- atoms to form PN2Cl2 tetrahedra that share a cornercorner with one PN2Cl2 tetrahedra and a cornercorner with one SN2ClO tetrahedra. There is one shorter (1.59 Å) and one longer (1.62 Å) P–N bond length. There are one shorter (1.99 Å) and one longer (2.01 Å) P–Cl bond lengths. In the second P5+ site, P5+ is bonded to two N+0.33- and two Cl1- atoms to form PN2Cl2 tetrahedra that share a cornercorner with one PN2Cl2 tetrahedra and a cornercorner with one SN2ClO tetrahedra. There is one shorter (1.59 Å) and one longer (1.62 Å) P–N bond length. Both P–Cl bond lengths are 2.00 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.57 Å. In the third N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.57 Å. S2- is bonded to two N+0.33-, one O2-, and one Cl1- atom to form distorted SN2ClO tetrahedra that share corners with two PN2Cl2 tetrahedra. The S–O bond length is 1.43 Å. The S–Cl bond length is 2.09 Å. O2- is bonded in a single-bond geometry to one S2- atom. There are five 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 S2- 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.},
doi = {10.17188/1269217},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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