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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
KMnO6I crystallizes in the trigonal P312 space group. The structure is three-dimensional. K is bonded to six equivalent O atoms to form distorted KO6 octahedra that share corners with six equivalent MnO6 octahedra and corners with six equivalent IO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. All K–O bond lengths are 2.79 Å. Mn is bonded to six equivalent O atoms to form MnO6 octahedra that share corners with six equivalent KO6 octahedra and edges with three equivalent IO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Mn–O bond lengths are 1.95 Å. O is bonded in a distorted trigonal planar geometry to one K, one Mn, and one I atom. The O–I bond length is 1.92 Å. I is bonded to six equivalent O atoms to form IO6 octahedra that share corners with six equivalent KO6 octahedra and edges with three equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 51°.