Materials Data on Cu2NiO4 by Materials Project

NiCu2O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ni4+ is bonded to six O2- atoms to form edge-sharing NiO6 pentagonal pyramids. There are a spread of Ni–O bond distances ranging from 2.10–2.18 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.90 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.86 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ni4+ and two Cu2+ atoms. In the second O2- site, O2- is bonded to two equivalent Ni4+ and two Cu2+ atoms to form a mixture of edge and corner-sharing OCu2Ni2 tetrahedra.