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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
PtNiO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pt2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Pt–O bond lengths are 1.96 Å. Ni2+ is bonded to six equivalent O2- atoms to form edge-sharing NiO6 octahedra. All Ni–O bond lengths are 2.00 Å. O2- is bonded to one Pt2+ and three equivalent Ni2+ atoms to form a mixture of distorted edge and corner-sharing ONi3Pt trigonal pyramids.