Materials Data on CrCuB by Materials Project

Abstract

CrCuB is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr2+ is bonded to four equivalent B3- atoms to form CrB4 tetrahedra that share corners with four equivalent CuB4 tetrahedra, corners with twelve equivalent CrB4 tetrahedra, and edges with six equivalent CuB4 tetrahedra. All Cr–B bond lengths are 2.20 Å. Cu1+ is bonded to four equivalent B3- atoms to form distorted CuB4 tetrahedra that share corners with four equivalent CrB4 tetrahedra, corners with twelve equivalent CuB4 tetrahedra, and edges with six equivalent CrB4 tetrahedra. All Cu–B bond lengths are 2.20 Å. B3- is bonded in a body-centered cubic geometry to four equivalent Cr2+ and four equivalent Cu1+ atoms.