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Title: Materials Data on NaPH2OF6 by Materials Project

Abstract

NaPH2OF6 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Na1+ is bonded to two equivalent O2- and four F1- atoms to form NaO2F4 octahedra that share corners with two equivalent NaO2F4 octahedra and corners with four equivalent PF6 octahedra. The corner-sharing octahedra tilt angles range from 35–69°. Both Na–O bond lengths are 2.43 Å. All Na–F bond lengths are 2.31 Å. P5+ is bonded to six F1- atoms to form PF6 octahedra that share corners with four equivalent NaO2F4 octahedra. The corner-sharing octahedra tilt angles range from 35–51°. All P–F bond lengths are 1.64 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms. There are three 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 distorted bent 150 degrees geometry to one Na1+ and one P5+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one P5+ atom.

Publication Date:
Other Number(s):
mp-767419
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; NaPH2OF6; F-H-Na-O-P
OSTI Identifier:
1297590
DOI:
https://doi.org/10.17188/1297590

Citation Formats

The Materials Project. Materials Data on NaPH2OF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1297590.
The Materials Project. Materials Data on NaPH2OF6 by Materials Project. United States. doi:https://doi.org/10.17188/1297590
The Materials Project. 2020. "Materials Data on NaPH2OF6 by Materials Project". United States. doi:https://doi.org/10.17188/1297590. https://www.osti.gov/servlets/purl/1297590. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1297590,
title = {Materials Data on NaPH2OF6 by Materials Project},
author = {The Materials Project},
abstractNote = {NaPH2OF6 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Na1+ is bonded to two equivalent O2- and four F1- atoms to form NaO2F4 octahedra that share corners with two equivalent NaO2F4 octahedra and corners with four equivalent PF6 octahedra. The corner-sharing octahedra tilt angles range from 35–69°. Both Na–O bond lengths are 2.43 Å. All Na–F bond lengths are 2.31 Å. P5+ is bonded to six F1- atoms to form PF6 octahedra that share corners with four equivalent NaO2F4 octahedra. The corner-sharing octahedra tilt angles range from 35–51°. All P–F bond lengths are 1.64 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms. There are three 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 distorted bent 150 degrees geometry to one Na1+ and one P5+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one P5+ atom.},
doi = {10.17188/1297590},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}