Materials Data on Ni4O3 by Materials Project

Ni4O3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are two inequivalent Ni+1.50+ sites. In the first Ni+1.50+ site, Ni+1.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ni–O bond lengths are 2.08 Å. In the second Ni+1.50+ site, Ni+1.50+ is bonded to six equivalent O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 2.08 Å. O2- is bonded to six Ni+1.50+ atoms to form a mixture of corner and edge-sharing ONi6 octahedra. The corner-sharing octahedral tilt angles are 0°.