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Title: Materials Data on P5H5N6(Cl4O)2 by Materials Project

Abstract

P3N5H5Cl4P2N(OCl2)2 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two 2,2,6,6-tetrachloro-4,4-diaminohexahydro-1,3,5,2,4,6-triazatriphosphorine molecules and two P2N(OCl2)2 clusters. In each P2N(OCl2)2 cluster, there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one N3-, one O2-, and two Cl1- atoms to form corner-sharing PNCl2O tetrahedra. The P–N bond length is 1.59 Å. The P–O bond length is 1.50 Å. There are one shorter (2.03 Å) and one longer (2.04 Å) P–Cl bond lengths. In the second P5+ site, P5+ is bonded to one N3-, one O2-, and two Cl1- atoms to form corner-sharing PNCl2O tetrahedra. The P–N bond length is 1.60 Å. The P–O bond length is 1.49 Å. There are one shorter (2.03 Å) and one longer (2.04 Å) P–Cl bond lengths. N3- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1-more » 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.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-707469
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; P5H5N6(Cl4O)2; Cl-H-N-O-P
OSTI Identifier:
1286420
DOI:
10.17188/1286420

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on P5H5N6(Cl4O)2 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1286420.
Persson, Kristin, & Project, Materials. Materials Data on P5H5N6(Cl4O)2 by Materials Project. United States. doi:10.17188/1286420.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on P5H5N6(Cl4O)2 by Materials Project". United States. doi:10.17188/1286420. https://www.osti.gov/servlets/purl/1286420. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1286420,
title = {Materials Data on P5H5N6(Cl4O)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {P3N5H5Cl4P2N(OCl2)2 is Indium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two 2,2,6,6-tetrachloro-4,4-diaminohexahydro-1,3,5,2,4,6-triazatriphosphorine molecules and two P2N(OCl2)2 clusters. In each P2N(OCl2)2 cluster, there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one N3-, one O2-, and two Cl1- atoms to form corner-sharing PNCl2O tetrahedra. The P–N bond length is 1.59 Å. The P–O bond length is 1.50 Å. There are one shorter (2.03 Å) and one longer (2.04 Å) P–Cl bond lengths. In the second P5+ site, P5+ is bonded to one N3-, one O2-, and two Cl1- atoms to form corner-sharing PNCl2O tetrahedra. The P–N bond length is 1.60 Å. The P–O bond length is 1.49 Å. There are one shorter (2.03 Å) and one longer (2.04 Å) P–Cl bond lengths. N3- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. There are four 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.},
doi = {10.17188/1286420},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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