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Title: Materials Data on Ni2P2O7 by Materials Project

Abstract

Ni2P2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share corners with five PO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.97–2.07 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 2.05–2.19 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 PO4 tetrahedra, and corners with two equivalent NiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of P–O bond distances ranging from 1.50–1.61 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, a cornercornermore » with one PO4 tetrahedra, and corners with three equivalent NiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 34–51°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ni2+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-745012
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; Ni2P2O7; Ni-O-P
OSTI Identifier:
1288370
DOI:
https://doi.org/10.17188/1288370

Citation Formats

The Materials Project. Materials Data on Ni2P2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288370.
The Materials Project. Materials Data on Ni2P2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1288370
The Materials Project. 2020. "Materials Data on Ni2P2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1288370. https://www.osti.gov/servlets/purl/1288370. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1288370,
title = {Materials Data on Ni2P2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ni2P2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share corners with five PO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.97–2.07 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 2.05–2.19 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 PO4 tetrahedra, and corners with two equivalent NiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of P–O bond distances ranging from 1.50–1.61 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, a cornercorner with one PO4 tetrahedra, and corners with three equivalent NiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 34–51°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ni2+ and one P5+ atom.},
doi = {10.17188/1288370},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}