U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ni3P4O15 by Materials Project
Abstract
Ni3P4O15 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Ni+3.33+ sites. In the first Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO5 square pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.96–2.12 Å. In the second Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO5 square pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.16 Å. In the third Ni+3.33+ site, Ni+3.33+ is bonded to five O2- atoms to form distorted NiO5 square pyramids that share corners with four NiO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–70°. There are a spread of Ni–O bond distances ranging from 2.01–2.04 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra, corners with twomore »
- Publication Date:
- Other Number(s):
- mp-1101501
- 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; Ni-O-P; Ni3P4O15; crystal structure
- OSTI Identifier:
- 1680799
- DOI:
- https://doi.org/10.17188/1680799
Citation Formats
Materials Data on Ni3P4O15 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1680799.
Materials Data on Ni3P4O15 by Materials Project. United States. doi:https://doi.org/10.17188/1680799
2020.
"Materials Data on Ni3P4O15 by Materials Project". United States. doi:https://doi.org/10.17188/1680799. https://www.osti.gov/servlets/purl/1680799. Pub date:Thu Jun 04 04:00:00 UTC 2020
@article{osti_1680799,
title = {Materials Data on Ni3P4O15 by Materials Project},
abstractNote = {Ni3P4O15 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Ni+3.33+ sites. In the first Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO5 square pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.96–2.12 Å. In the second Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO5 square pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.16 Å. In the third Ni+3.33+ site, Ni+3.33+ is bonded to five O2- atoms to form distorted NiO5 square pyramids that share corners with four NiO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–70°. There are a spread of Ni–O bond distances ranging from 2.01–2.04 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra, corners with two equivalent NiO5 square pyramids, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra, corners with two equivalent NiO5 square pyramids, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra, a cornercorner with one NiO5 square pyramid, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni+3.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ni+3.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni+3.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+3.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni+3.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+3.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni+3.33+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni+3.33+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni+3.33+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ni+3.33+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+3.33+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ni+3.33+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni+3.33+ and one P5+ atom.},
doi = {10.17188/1680799},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.