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

Title: Materials Data on PH6NO3 by Materials Project

Abstract

NH4PO3H2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four ammonium molecules and two PO3H2 ribbons oriented in the (0, 0, 1) direction. In each PO3H2 ribbon, P5+ is bonded in a distorted tetrahedral geometry to one H+0.67+ and three O2- atoms. The P–H bond length is 1.41 Å. There is two shorter (1.52 Å) and one longer (1.59 Å) P–O bond length. There are two inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one P5+ atom. In the second H+0.67+ site, H+0.67+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H+0.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ and one H+0.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-707841
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; PH6NO3; H-N-O-P
OSTI Identifier:
1286488
DOI:
10.17188/1286488

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on PH6NO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286488.
Persson, Kristin, & Project, Materials. Materials Data on PH6NO3 by Materials Project. United States. doi:10.17188/1286488.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on PH6NO3 by Materials Project". United States. doi:10.17188/1286488. https://www.osti.gov/servlets/purl/1286488. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1286488,
title = {Materials Data on PH6NO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NH4PO3H2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four ammonium molecules and two PO3H2 ribbons oriented in the (0, 0, 1) direction. In each PO3H2 ribbon, P5+ is bonded in a distorted tetrahedral geometry to one H+0.67+ and three O2- atoms. The P–H bond length is 1.41 Å. There is two shorter (1.52 Å) and one longer (1.59 Å) P–O bond length. There are two inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one P5+ atom. In the second H+0.67+ site, H+0.67+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H+0.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ and one H+0.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.},
doi = {10.17188/1286488},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: