U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Authors:
- Publication Date:
- Other Number(s):
- mp-759962
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- 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)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; PH5NO3F; F-H-N-O-P
- OSTI Identifier:
- 1291544
- DOI:
- https://doi.org/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:https://doi.org/10.17188/1291544
The Materials Project. 2017.
"Materials Data on PH5NO3F by Materials Project". United States. doi:https://doi.org/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 = {Sat May 20 00:00:00 EDT 2017},
month = {Sat May 20 00:00:00 EDT 2017}
}