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 one-dimensional and consists of four ammonium molecules and two H2PO4 ribbons oriented in the (1, 0, 0) direction. In each H2PO4 ribbon, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted 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 distorted single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ andmore »
- Publication Date:
- Other Number(s):
- mp-604120
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; H-N-O-P; PH6NO4; crystal structure
- OSTI Identifier:
- 1277376
- DOI:
- https://doi.org/10.17188/1277376
Citation Formats
Materials Data on PH6NO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1277376.
Materials Data on PH6NO4 by Materials Project. United States. doi:https://doi.org/10.17188/1277376
2020.
"Materials Data on PH6NO4 by Materials Project". United States. doi:https://doi.org/10.17188/1277376. https://www.osti.gov/servlets/purl/1277376. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1277376,
title = {Materials Data on PH6NO4 by Materials Project},
abstractNote = {NH4H2PO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four ammonium molecules and two H2PO4 ribbons oriented in the (1, 0, 0) direction. In each H2PO4 ribbon, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted 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 distorted single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ and one H1+ atom.},
doi = {10.17188/1277376},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 04:00:00 UTC 2020},
month = {Sat May 02 04:00:00 UTC 2020}
}