KCuO6I crystallizes in the trigonal P312 space group. K(1) is bonded to six equivalent O(1) atoms to form distorted KO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra and corners with six equivalent I(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. Cu(1) is bonded to six equivalent O(1) atoms to form CuO6 octahedra that share corners with six equivalent K(1)O6 octahedra and edges with three equivalent I(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. O(1) is bonded in a distorted trigonal planar geometry to one K(1), one Cu(1), and one I(1) atom. I(1) is bonded to six equivalent O(1) atoms to form IO6 octahedra that share corners with six equivalent K(1)O6 octahedra and edges with three equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles are 50°.
KCuO6I crystallizes in the trigonal P312 space group. K(1) is bonded to six equivalent O(1) atoms to form distorted KO6 octahedra that share corners with six equivalent Cu(1)O6 octahedra and corners with six equivalent I(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. All K(1)-O(1) bond lengths are 2.81 Å. Cu(1) is bonded to six equivalent O(1) atoms to form CuO6 octahedra that share corners with six equivalent K(1)O6 octahedra and edges with three equivalent I(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Cu(1)-O(1) bond lengths are 1.98 Å. O(1) is bonded in a distorted trigonal planar geometry to one K(1), one Cu(1), and one I(1) atom. The O(1)-I(1) bond length is 1.91 Å. I(1) is bonded to six equivalent O(1) atoms to form IO6 octahedra that share corners with six equivalent K(1)O6 octahedra and edges with three equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles are 50°.