Materials Data on Ni5O4 by Materials Project

Abstract

Ni5O4 crystallizes in the tetragonal I4/m 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 five equivalent O2- atoms to form a mixture of corner and edge-sharing NiO5 square pyramids. There are a spread of Ni–O bond distances ranging from 2.06–2.16 Å. In the second Ni+1.60+ site, Ni+1.60+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ni–O bond lengths are 2.10 Å. O2- is bonded to six Ni+1.60+ atoms to form a mixture of corner and edge-sharing ONi6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.