U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ni3(P2O7)2 by Materials Project
Abstract
Ni3(P2O7)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form distorted NiO6 pentagonal pyramids that share corners with six PO4 tetrahedra and faces with two equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.08–2.11 Å. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one NiO6 pentagonal pyramid. There are a spread of Ni–O bond distances ranging from 1.99–2.13 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 corners with three equivalent NiO6 octahedra, a cornercorner with one NiO6 pentagonal pyramid, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–48°. 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 three equivalent NiO6 octahedra, corners with two equivalent NiO6 pentagonal pyramids,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-776065
- 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; Ni3(P2O7)2; Ni-O-P
- OSTI Identifier:
- 1304115
- DOI:
- https://doi.org/10.17188/1304115
Citation Formats
The Materials Project. Materials Data on Ni3(P2O7)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1304115.
The Materials Project. Materials Data on Ni3(P2O7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1304115
The Materials Project. 2020.
"Materials Data on Ni3(P2O7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1304115. https://www.osti.gov/servlets/purl/1304115. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1304115,
title = {Materials Data on Ni3(P2O7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ni3(P2O7)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form distorted NiO6 pentagonal pyramids that share corners with six PO4 tetrahedra and faces with two equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.08–2.11 Å. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one NiO6 pentagonal pyramid. There are a spread of Ni–O bond distances ranging from 1.99–2.13 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 corners with three equivalent NiO6 octahedra, a cornercorner with one NiO6 pentagonal pyramid, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–48°. 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 three equivalent NiO6 octahedra, corners with two equivalent NiO6 pentagonal pyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–46°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Ni+2.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+2.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+2.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni+2.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+2.67+ and one P5+ atom.},
doi = {10.17188/1304115},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}