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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
V2NiCu3O6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share edges with three equivalent VO6 octahedra and edges with three equivalent NiO6 octahedra. There are four shorter (2.01 Å) and two longer (2.03 Å) V–O bond lengths. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with six equivalent VO6 octahedra. There are four shorter (2.09 Å) and two longer (2.12 Å) Ni–O bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.84 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.84 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent V+3.50+, one Ni2+, and one Cu1+ atom. In the second O2- site, O2- is bonded to two equivalent V+3.50+, one Ni2+, and one Cu1+ atom to form a mixture of distorted corner and edge-sharing OV2CuNi trigonal pyramids.