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NiV3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. V is bonded in a 6-coordinate geometry to two equivalent V and four equivalent Ni atoms. Both V–V bond lengths are 2.33 Å. All V–Ni bond lengths are 2.61 Å. Ni is bonded to twelve equivalent V atoms to form a mixture of edge and face-sharing NiV12 cuboctahedra.
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