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Title: Materials Data on PBr2N by Materials Project

Abstract

PNBr2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four PNBr2 clusters. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two equivalent N3- and two Br1- atoms to form corner-sharing PBr2N2 tetrahedra. Both P–N bond lengths are 1.60 Å. There are one shorter (2.20 Å) and one longer (2.21 Å) P–Br bond lengths. In the second P5+ site, P5+ is bonded to two N3- and two Br1- atoms to form corner-sharing PBr2N2 tetrahedra. Both P–N bond lengths are 1.60 Å. There are one shorter (2.20 Å) and one longer (2.21 Å) P–Br bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometrymore » to one P5+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-23457
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; PBr2N; Br-N-P
OSTI Identifier:
1199524
DOI:
10.17188/1199524

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on PBr2N by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1199524.
Persson, Kristin, & Project, Materials. Materials Data on PBr2N by Materials Project. United States. doi:10.17188/1199524.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on PBr2N by Materials Project". United States. doi:10.17188/1199524. https://www.osti.gov/servlets/purl/1199524. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1199524,
title = {Materials Data on PBr2N by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {PNBr2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four PNBr2 clusters. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two equivalent N3- and two Br1- atoms to form corner-sharing PBr2N2 tetrahedra. Both P–N bond lengths are 1.60 Å. There are one shorter (2.20 Å) and one longer (2.21 Å) P–Br bond lengths. In the second P5+ site, P5+ is bonded to two N3- and two Br1- atoms to form corner-sharing PBr2N2 tetrahedra. Both P–N bond lengths are 1.60 Å. There are one shorter (2.20 Å) and one longer (2.21 Å) P–Br bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom.},
doi = {10.17188/1199524},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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