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Title: Materials Data on PNCl2 by Materials Project

Abstract

PNCl2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 2,2,4,4,6,6-hexachloro-1,3,5,2,4,6-triazatriphosphinane-2,4,6-triium molecules. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.59 Å) and one longer (1.60 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 equivalent N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. Both P–N bond lengths are 1.59 Å. There are one shorter (2.01 Å) and one longer (2.02 Å) P–Cl bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. 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,more » 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

Publication Date:
Other Number(s):
mp-23375
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; PNCl2; Cl-N-P
OSTI Identifier:
1199463
DOI:
https://doi.org/10.17188/1199463

Citation Formats

The Materials Project. Materials Data on PNCl2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199463.
The Materials Project. Materials Data on PNCl2 by Materials Project. United States. doi:https://doi.org/10.17188/1199463
The Materials Project. 2020. "Materials Data on PNCl2 by Materials Project". United States. doi:https://doi.org/10.17188/1199463. https://www.osti.gov/servlets/purl/1199463. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1199463,
title = {Materials Data on PNCl2 by Materials Project},
author = {The Materials Project},
abstractNote = {PNCl2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 2,2,4,4,6,6-hexachloro-1,3,5,2,4,6-triazatriphosphinane-2,4,6-triium molecules. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.59 Å) and one longer (1.60 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 equivalent N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. Both P–N bond lengths are 1.59 Å. There are one shorter (2.01 Å) and one longer (2.02 Å) P–Cl bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. 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 = {10.17188/1199463},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}