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Title: Materials Data on P4S(NF)6 by Materials Project

Abstract

P4S(NF)6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight P4S(NF)6 clusters. there are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three N2- and one F1- atom to form corner-sharing PN3F tetrahedra. There are a spread of P–N bond distances ranging from 1.58–1.68 Å. The P–F bond length is 1.56 Å. In the second P5+ site, P5+ is bonded to two N2- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. There is one shorter (1.55 Å) and one longer (1.57 Å) P–N bond length. Both P–F bond lengths are 1.56 Å. In the third P5+ site, P5+ is bonded to three N2- and one F1- atom to form corner-sharing PN3F tetrahedra. There is two shorter (1.58 Å) and one longer (1.67 Å) P–N bond length. The P–F bond length is 1.56 Å. In the fourth P5+ site, P5+ is bonded to two N2- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. There is one shorter (1.55 Å) and one longer (1.57 Å) P–N bond length. Both P–F bond lengths are 1.56 Å. There are six inequivalent N2- sites. In the first N2- site, N2- is bondedmore » in a bent 120 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.55 Å. In the second N2- site, N2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third N2- site, N2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth N2- site, N2- is bonded in a bent 120 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.55 Å. In the fifth N2- site, N2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth N2- site, N2- is bonded in a bent 150 degrees geometry to two P5+ atoms. S2- is bonded in a bent 120 degrees geometry to two N2- atoms. There are six 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.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-556050
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; P4S(NF)6; F-N-P-S
OSTI Identifier:
1269140
DOI:
10.17188/1269140

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on P4S(NF)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269140.
Persson, Kristin, & Project, Materials. Materials Data on P4S(NF)6 by Materials Project. United States. doi:10.17188/1269140.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on P4S(NF)6 by Materials Project". United States. doi:10.17188/1269140. https://www.osti.gov/servlets/purl/1269140. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1269140,
title = {Materials Data on P4S(NF)6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {P4S(NF)6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight P4S(NF)6 clusters. there are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three N2- and one F1- atom to form corner-sharing PN3F tetrahedra. There are a spread of P–N bond distances ranging from 1.58–1.68 Å. The P–F bond length is 1.56 Å. In the second P5+ site, P5+ is bonded to two N2- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. There is one shorter (1.55 Å) and one longer (1.57 Å) P–N bond length. Both P–F bond lengths are 1.56 Å. In the third P5+ site, P5+ is bonded to three N2- and one F1- atom to form corner-sharing PN3F tetrahedra. There is two shorter (1.58 Å) and one longer (1.67 Å) P–N bond length. The P–F bond length is 1.56 Å. In the fourth P5+ site, P5+ is bonded to two N2- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. There is one shorter (1.55 Å) and one longer (1.57 Å) P–N bond length. Both P–F bond lengths are 1.56 Å. There are six inequivalent N2- sites. In the first N2- site, N2- is bonded in a bent 120 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.55 Å. In the second N2- site, N2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third N2- site, N2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth N2- site, N2- is bonded in a bent 120 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.55 Å. In the fifth N2- site, N2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth N2- site, N2- is bonded in a bent 150 degrees geometry to two P5+ atoms. S2- is bonded in a bent 120 degrees geometry to two N2- atoms. There are six 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.},
doi = {10.17188/1269140},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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