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

Title: Materials Data on PH5NO3F by Materials Project

Abstract

NH4PHO3F crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonium molecules and two PHO3F clusters. In each PHO3F cluster, there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. The P–F bond length is 1.60 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. The P–F bond length is 1.61 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.49 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+more » atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- 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.« less

Publication Date:
Other Number(s):
mp-759962
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; PH5NO3F; F-H-N-O-P
OSTI Identifier:
1291544
DOI:
10.17188/1291544

Citation Formats

The Materials Project. Materials Data on PH5NO3F by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1291544.
The Materials Project. Materials Data on PH5NO3F by Materials Project. United States. doi:10.17188/1291544.
The Materials Project. 2017. "Materials Data on PH5NO3F by Materials Project". United States. doi:10.17188/1291544. https://www.osti.gov/servlets/purl/1291544. Pub date:Sat May 20 00:00:00 EDT 2017
@article{osti_1291544,
title = {Materials Data on PH5NO3F by Materials Project},
author = {The Materials Project},
abstractNote = {NH4PHO3F crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonium molecules and two PHO3F clusters. In each PHO3F cluster, there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. The P–F bond length is 1.60 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. The P–F bond length is 1.61 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.49 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- 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 = {10.17188/1291544},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

Dataset:

Save / Share: