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Title: Materials Data on PNF2 by Materials Project

Abstract

PNF2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four PNF2 clusters. there are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. There is one shorter (1.55 Å) and one longer (1.56 Å) P–N bond length. There is one shorter (1.56 Å) and one longer (1.57 Å) P–F bond length. In the second P5+ site, P5+ is bonded to two N3- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. There is one shorter (1.55 Å) and one longer (1.56 Å) P–N bond length. There is one shorter (1.56 Å) and one longer (1.57 Å) P–F bond length. In the third P5+ site, P5+ is bonded to two N3- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. There is one shorter (1.55 Å) and one longer (1.56 Å) P–N bond length. Both P–F bond lengths are 1.56 Å. In the fourth P5+ site, P5+ is bonded to two N3- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. There is one shorter (1.56 Å) and one longer (1.57 Å) P–N bond length. There is one shorter (1.55more » Å) and one longer (1.56 Å) P–F bond length. In the fifth P5+ site, P5+ is bonded to two N3- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. Both P–N bond lengths are 1.56 Å. There is one shorter (1.56 Å) and one longer (1.57 Å) P–F bond length. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 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. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. There are ten 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. In the third F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.« less

Publication Date:
Other Number(s):
mp-555443
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; PNF2; F-N-P
OSTI Identifier:
1268806
DOI:
https://doi.org/10.17188/1268806

Citation Formats

The Materials Project. Materials Data on PNF2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268806.
The Materials Project. Materials Data on PNF2 by Materials Project. United States. doi:https://doi.org/10.17188/1268806
The Materials Project. 2020. "Materials Data on PNF2 by Materials Project". United States. doi:https://doi.org/10.17188/1268806. https://www.osti.gov/servlets/purl/1268806. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1268806,
title = {Materials Data on PNF2 by Materials Project},
author = {The Materials Project},
abstractNote = {PNF2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four PNF2 clusters. there are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. There is one shorter (1.55 Å) and one longer (1.56 Å) P–N bond length. There is one shorter (1.56 Å) and one longer (1.57 Å) P–F bond length. In the second P5+ site, P5+ is bonded to two N3- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. There is one shorter (1.55 Å) and one longer (1.56 Å) P–N bond length. There is one shorter (1.56 Å) and one longer (1.57 Å) P–F bond length. In the third P5+ site, P5+ is bonded to two N3- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. There is one shorter (1.55 Å) and one longer (1.56 Å) P–N bond length. Both P–F bond lengths are 1.56 Å. In the fourth P5+ site, P5+ is bonded to two N3- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. There is one shorter (1.56 Å) and one longer (1.57 Å) P–N bond length. There is one shorter (1.55 Å) and one longer (1.56 Å) P–F bond length. In the fifth P5+ site, P5+ is bonded to two N3- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. Both P–N bond lengths are 1.56 Å. There is one shorter (1.56 Å) and one longer (1.57 Å) P–F bond length. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 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. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. There are ten 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. In the third F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.},
doi = {10.17188/1268806},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}