Materials Data on Ni2PO5 by Materials Project

Abstract

Ni2PO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent PO4 tetrahedra, edges with two equivalent NiO6 octahedra, and faces with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ni–O bond distances ranging from 2.02–2.14 Å. In the second Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with four NiO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Ni–O bond distances ranging from 1.95–2.26 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–54°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded to four Ni+2.50+ atoms to form distorted corner-sharing ONi4 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ni+2.50+ and one P5+ atom.