Materials Data on Ni5O4 by Materials Project

Abstract

Ni5O4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are two inequivalent Ni+1.60+ sites. In the first Ni+1.60+ site, Ni+1.60+ is bonded to six equivalent O2- atoms to form distorted NiO6 octahedra that share corners with six equivalent NiO6 octahedra, corners with three equivalent NiO4 tetrahedra, edges with twelve equivalent NiO6 octahedra, and a faceface with one NiO4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.03 Å) and three longer (2.53 Å) Ni–O bond lengths. In the second Ni+1.60+ site, Ni+1.60+ is bonded to four equivalent O2- atoms to form a mixture of corner and face-sharing NiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. All Ni–O bond lengths are 2.15 Å. O2- is bonded in a 7-coordinate geometry to seven Ni+1.60+ atoms.