Materials Data on Ni3O4 by Materials Project

Abstract

Ni3O4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are two shorter (2.06 Å) and four longer (2.07 Å) Ni–O bond lengths. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There is two shorter (1.88 Å) and four longer (1.89 Å) Ni–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ni+2.67+ atoms to form a mixture of edge and corner-sharing ONi5 square pyramids. In the second O2- site, O2- is bonded in a see-saw-like geometry to four Ni+2.67+ atoms.