Materials Data on KCuO by Materials Project

Abstract

KCuO is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. K1+ is bonded to six equivalent Cu1+ and four equivalent O2- atoms to form distorted KCu6O4 tetrahedra that share corners with four equivalent CuK6O4 tetrahedra, corners with six equivalent KCu6O4 tetrahedra, edges with six equivalent CuK6O4 tetrahedra, and faces with twelve equivalent KCu6O4 tetrahedra. All K–Cu bond lengths are 2.94 Å. All K–O bond lengths are 2.54 Å. Cu1+ is bonded to six equivalent K1+ and four equivalent O2- atoms to form distorted CuK6O4 tetrahedra that share corners with four equivalent KCu6O4 tetrahedra, corners with six equivalent CuK6O4 tetrahedra, edges with six equivalent KCu6O4 tetrahedra, and faces with twelve equivalent CuK6O4 tetrahedra. All Cu–O bond lengths are 2.54 Å. O2- is bonded in a body-centered cubic geometry to four equivalent K1+ and four equivalent Cu1+ atoms.