Materials Data on Ni4O by Materials Project

Abstract

Ni4O crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to twelve equivalent Ni atoms to form NiNi12 cuboctahedra that share corners with twelve equivalent NiNi12 cuboctahedra, faces with six equivalent NiNi12 cuboctahedra, and faces with eight equivalent ONi6 octahedra. All Ni–Ni bond lengths are 2.73 Å. In the second Ni site, Ni is bonded in a linear geometry to four equivalent Ni and two equivalent O atoms. Both Ni–O bond lengths are 1.93 Å. O is bonded to six equivalent Ni atoms to form ONi6 octahedra that share corners with six equivalent ONi6 octahedra and faces with eight equivalent NiNi12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.