Materials Data on ZnCuMo by Materials Project

Abstract

MoCuZn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mo is bonded in a body-centered cubic geometry to four equivalent Cu and four equivalent Zn atoms. All Mo–Cu bond lengths are 2.56 Å. All Mo–Zn bond lengths are 2.56 Å. Cu is bonded to four equivalent Mo and six equivalent Zn atoms to form distorted CuZn6Mo4 tetrahedra that share corners with four equivalent ZnCu6Mo4 tetrahedra, corners with six equivalent CuZn6Mo4 tetrahedra, edges with six equivalent ZnCu6Mo4 tetrahedra, and faces with twelve equivalent CuZn6Mo4 tetrahedra. All Cu–Zn bond lengths are 2.95 Å. Zn is bonded to four equivalent Mo and six equivalent Cu atoms to form distorted ZnCu6Mo4 tetrahedra that share corners with four equivalent CuZn6Mo4 tetrahedra, corners with six equivalent ZnCu6Mo4 tetrahedra, edges with six equivalent CuZn6Mo4 tetrahedra, and faces with twelve equivalent ZnCu6Mo4 tetrahedra.