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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
NiPt3O6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Pt+3.33+ sites. In the first Pt+3.33+ site, Pt+3.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Pt–O bond length. In the second Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Pt–O bond distances ranging from 2.03–2.09 Å. Ni2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ni–O bond distances ranging from 2.17–2.50 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Pt+3.33+ and two equivalent Ni2+ atoms to form ONi2Pt2 tetrahedra that share corners with ten ONi2Pt2 tetrahedra and edges with three ONiPt3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pt+3.33+ and one Ni2+ atom. In the third O2- site, O2- is bonded to three Pt+3.33+ and one Ni2+ atom to form distorted ONiPt3 tetrahedra that share corners with eight ONiPt3 tetrahedra and edges with two equivalent ONi2Pt2 tetrahedra.