U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ni(PO3)4 by Materials Project
Abstract
Ni(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.94–2.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–47°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the third O2- site, O2-more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-32343
- 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; Ni(PO3)4; Ni-O-P
- OSTI Identifier:
- 1206162
- DOI:
- https://doi.org/10.17188/1206162
Citation Formats
The Materials Project. Materials Data on Ni(PO3)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1206162.
The Materials Project. Materials Data on Ni(PO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1206162
The Materials Project. 2020.
"Materials Data on Ni(PO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1206162. https://www.osti.gov/servlets/purl/1206162. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1206162,
title = {Materials Data on Ni(PO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ni(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.94–2.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–47°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.},
doi = {10.17188/1206162},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}