U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on PNO3 by Materials Project
Abstract
PO3N crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of eight ammonia molecules, eight nitroxyl molecules, and four P2O5 clusters. In each P2O5 cluster, there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.53 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.47 Å) and two longer (1.73 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.
- Publication Date:
- Other Number(s):
- mp-1197085
- 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; N-O-P; PNO3; crystal structure
- OSTI Identifier:
- 1738691
- DOI:
- https://doi.org/10.17188/1738691
Citation Formats
Materials Data on PNO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1738691.
Materials Data on PNO3 by Materials Project. United States. doi:https://doi.org/10.17188/1738691
2020.
"Materials Data on PNO3 by Materials Project". United States. doi:https://doi.org/10.17188/1738691. https://www.osti.gov/servlets/purl/1738691. Pub date:Wed Apr 29 04:00:00 UTC 2020
@article{osti_1738691,
title = {Materials Data on PNO3 by Materials Project},
abstractNote = {PO3N crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of eight ammonia molecules, eight nitroxyl molecules, and four P2O5 clusters. In each P2O5 cluster, there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.53 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.47 Å) and two longer (1.73 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.},
doi = {10.17188/1738691},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}