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Title: Materials Data on PNClF by Materials Project

Abstract

PNClF crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four PNClF clusters. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two equivalent N3-, one Cl1-, and one F1- atom to form distorted corner-sharing PN2ClF tetrahedra. Both P–N bond lengths are 1.59 Å. The P–Cl bond length is 2.00 Å. The P–F bond length is 1.57 Å. In the second P5+ site, P5+ is bonded to two N3-, one Cl1-, and one F1- atom to form distorted corner-sharing PN2ClF tetrahedra. Both P–N bond lengths are 1.59 Å. The P–Cl bond length is 1.99 Å. The P–F bond length is 1.57 Å. 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 two 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. There are two inequivalent F1- sites.more » In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554472
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; PNClF; Cl-F-N-P
OSTI Identifier:
1267914
DOI:
10.17188/1267914

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on PNClF by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267914.
Persson, Kristin, & Project, Materials. Materials Data on PNClF by Materials Project. United States. doi:10.17188/1267914.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on PNClF by Materials Project". United States. doi:10.17188/1267914. https://www.osti.gov/servlets/purl/1267914. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1267914,
title = {Materials Data on PNClF by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {PNClF crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four PNClF clusters. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two equivalent N3-, one Cl1-, and one F1- atom to form distorted corner-sharing PN2ClF tetrahedra. Both P–N bond lengths are 1.59 Å. The P–Cl bond length is 2.00 Å. The P–F bond length is 1.57 Å. In the second P5+ site, P5+ is bonded to two N3-, one Cl1-, and one F1- atom to form distorted corner-sharing PN2ClF tetrahedra. Both P–N bond lengths are 1.59 Å. The P–Cl bond length is 1.99 Å. The P–F bond length is 1.57 Å. 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 two 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. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.},
doi = {10.17188/1267914},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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