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Title: Materials Data on P2SN3Cl5O by Materials Project

Abstract

P2N3SOCl5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of three P2N3SOCl5 clusters. In one of the 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 (1.56 Å) and one longer (1.61 Å) P–N bond length. There are one shorter (2.01 Å) and one longer (2.02 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 (1.56 Å) and one longer (1.60 Å) P–N bond length. Both P–Cl bond lengths are 2.02 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second N+0.33- site, N+0.33- is bonded in a distorted bent 150 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.55 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 1.55 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 1.44 Å. The S–Cl bond length is 2.10 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 P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In two of the P2N3SOCl5 clusters, there are four 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 (1.56 Å) and one longer (1.61 Å) P–N bond length. There are one shorter (2.00 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 (1.56 Å) and one longer (1.61 Å) P–N bond length. There are one shorter (2.00 Å) and one longer (2.01 Å) P–Cl bond lengths. In the third 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 (1.57 Å) and one longer (1.60 Å) P–N bond length. There are one shorter (2.00 Å) and one longer (2.02 Å) P–Cl bond lengths. In the fourth 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 (1.58 Å) and one longer (1.60 Å) P–N bond length. Both P–Cl bond lengths are 2.01 Å. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted bent 150 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.56 Å. 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 1.55 Å. In the third N+0.33- site, N+0.33- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth 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 1.55 Å. In the fifth 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 1.56 Å. In the sixth N+0.33- site, N+0.33- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. There are two inequivalent S2- sites. In the first S2- site, 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 1.44 Å. The S–Cl bond length is 2.08 Å. In the second S2- site, 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 1.44 Å. The S–Cl bond length is 2.09 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 ten 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. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-662720
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; P2SN3Cl5O; Cl-N-O-P-S
OSTI Identifier:
1281435
DOI:
https://doi.org/10.17188/1281435

Citation Formats

The Materials Project. Materials Data on P2SN3Cl5O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281435.
The Materials Project. Materials Data on P2SN3Cl5O by Materials Project. United States. doi:https://doi.org/10.17188/1281435
The Materials Project. 2020. "Materials Data on P2SN3Cl5O by Materials Project". United States. doi:https://doi.org/10.17188/1281435. https://www.osti.gov/servlets/purl/1281435. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1281435,
title = {Materials Data on P2SN3Cl5O by Materials Project},
author = {The Materials Project},
abstractNote = {P2N3SOCl5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of three P2N3SOCl5 clusters. In one of the 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 (1.56 Å) and one longer (1.61 Å) P–N bond length. There are one shorter (2.01 Å) and one longer (2.02 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 (1.56 Å) and one longer (1.60 Å) P–N bond length. Both P–Cl bond lengths are 2.02 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second N+0.33- site, N+0.33- is bonded in a distorted bent 150 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.55 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 1.55 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 1.44 Å. The S–Cl bond length is 2.10 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 P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In two of the P2N3SOCl5 clusters, there are four 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 (1.56 Å) and one longer (1.61 Å) P–N bond length. There are one shorter (2.00 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 (1.56 Å) and one longer (1.61 Å) P–N bond length. There are one shorter (2.00 Å) and one longer (2.01 Å) P–Cl bond lengths. In the third 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 (1.57 Å) and one longer (1.60 Å) P–N bond length. There are one shorter (2.00 Å) and one longer (2.02 Å) P–Cl bond lengths. In the fourth 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 (1.58 Å) and one longer (1.60 Å) P–N bond length. Both P–Cl bond lengths are 2.01 Å. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted bent 150 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.56 Å. 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 1.55 Å. In the third N+0.33- site, N+0.33- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth 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 1.55 Å. In the fifth 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 1.56 Å. In the sixth N+0.33- site, N+0.33- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. There are two inequivalent S2- sites. In the first S2- site, 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 1.44 Å. The S–Cl bond length is 2.08 Å. In the second S2- site, 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 1.44 Å. The S–Cl bond length is 2.09 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 ten 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. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.},
doi = {10.17188/1281435},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}