Materials Data on KCuIO6 by Materials Project

Abstract

KCuO6I 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 CuO6 octahedra and corners with six equivalent IO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. All K–O bond lengths are 2.81 Å. Cu is bonded to six equivalent O atoms to form CuO6 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 Cu–O bond lengths are 1.98 Å. O is bonded in a distorted trigonal planar geometry to one K, one Cu, and one I atom. The O–I bond length is 1.91 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 CuO6 octahedra. The corner-sharing octahedral tilt angles are 50°.