Materials Data on RbCuO by Materials Project

Abstract

RbCuO is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent Cu1+ and four equivalent O2- atoms to form distorted RbCu6O4 tetrahedra that share corners with four equivalent CuRb6O4 tetrahedra, corners with six equivalent RbCu6O4 tetrahedra, edges with six equivalent CuRb6O4 tetrahedra, and faces with twelve equivalent RbCu6O4 tetrahedra. All Rb–Cu bond lengths are 3.06 Å. All Rb–O bond lengths are 2.65 Å. Cu1+ is bonded to six equivalent Rb1+ and four equivalent O2- atoms to form distorted CuRb6O4 tetrahedra that share corners with four equivalent RbCu6O4 tetrahedra, corners with six equivalent CuRb6O4 tetrahedra, edges with six equivalent RbCu6O4 tetrahedra, and faces with twelve equivalent CuRb6O4 tetrahedra. All Cu–O bond lengths are 2.65 Å. O2- is bonded in a body-centered cubic geometry to four equivalent Rb1+ and four equivalent Cu1+ atoms.