Materials Data on V2NiO8 by Materials Project

Abstract

V2NiO8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. V is bonded to four O atoms to form VO4 tetrahedra that share corners with two equivalent NiO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–33°. There are a spread of V–O bond distances ranging from 1.67–1.81 Å. Ni is bonded to six O atoms to form NiO6 octahedra that share corners with four equivalent VO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.87–2.04 Å. There are five inequivalent O sites. In the first O site, O is bonded in a linear geometry to one V and one Ni atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent V atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one V and one Ni atom.