skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on PNCl2 by Materials Project

Abstract

PNCl2 crystallizes in the tetragonal P4_2/n space group. The structure is zero-dimensional and consists of four akos000271203 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. Both P–N bond lengths are 1.58 Å. Both P–Cl bond lengths are 2.02 Å. In the second P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.58 Å) and one longer (1.59 Å) P–N bond length. There are one shorter (2.01 Å) and one longer (2.03 Å) P–Cl bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two 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 geometrymore » 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-648211
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:
1280808
DOI:
10.17188/1280808

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on PNCl2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280808.
Persson, Kristin, & Project, Materials. Materials Data on PNCl2 by Materials Project. United States. doi:10.17188/1280808.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on PNCl2 by Materials Project". United States. doi:10.17188/1280808. https://www.osti.gov/servlets/purl/1280808. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1280808,
title = {Materials Data on PNCl2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {PNCl2 crystallizes in the tetragonal P4_2/n space group. The structure is zero-dimensional and consists of four akos000271203 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. Both P–N bond lengths are 1.58 Å. Both P–Cl bond lengths are 2.02 Å. In the second P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.58 Å) and one longer (1.59 Å) P–N bond length. There are one shorter (2.01 Å) and one longer (2.03 Å) P–Cl bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two 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 = {10.17188/1280808},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

Dataset:

Save / Share: