U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on PH6NO4 by Materials Project
Abstract
NH4H2PO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four ammonium molecules and one H2PO4 framework. In the H2PO4 framework, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.60 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 (1.03 Å) and one longer (1.54 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. There are four 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 3-coordinate geometry to one P5+ and two H1+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-23934
- 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; PH6NO4; H-N-O-P
- OSTI Identifier:
- 1199815
- DOI:
- https://doi.org/10.17188/1199815
Citation Formats
The Materials Project. Materials Data on PH6NO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1199815.
The Materials Project. Materials Data on PH6NO4 by Materials Project. United States. doi:https://doi.org/10.17188/1199815
The Materials Project. 2020.
"Materials Data on PH6NO4 by Materials Project". United States. doi:https://doi.org/10.17188/1199815. https://www.osti.gov/servlets/purl/1199815. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1199815,
title = {Materials Data on PH6NO4 by Materials Project},
author = {The Materials Project},
abstractNote = {NH4H2PO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four ammonium molecules and one H2PO4 framework. In the H2PO4 framework, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.60 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 (1.03 Å) and one longer (1.54 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. There are four 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 3-coordinate geometry to one P5+ and two H1+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.},
doi = {10.17188/1199815},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}