Materials Data on Co3Cu by Materials Project

Abstract

Co3Cu is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded to eight Co and four equivalent Cu atoms to form CoCo8Cu4 cuboctahedra that share corners with twelve equivalent CoCo8Cu4 cuboctahedra, edges with eight equivalent CuCo12 cuboctahedra, edges with sixteen CoCo8Cu4 cuboctahedra, faces with four equivalent CuCo12 cuboctahedra, and faces with fourteen CoCo8Cu4 cuboctahedra. There are four shorter (2.50 Å) and four longer (2.51 Å) Co–Co bond lengths. All Co–Cu bond lengths are 2.51 Å. In the second Co site, Co is bonded to eight equivalent Co and four equivalent Cu atoms to form CoCo8Cu4 cuboctahedra that share corners with four equivalent CoCo8Cu4 cuboctahedra, corners with eight equivalent CuCo12 cuboctahedra, edges with twenty-four CoCo8Cu4 cuboctahedra, faces with six equivalent CuCo12 cuboctahedra, and faces with twelve CoCo8Cu4 cuboctahedra. All Co–Cu bond lengths are 2.50 Å. Cu is bonded to twelve Co atoms to form CuCo12 cuboctahedra that share corners with four equivalent CuCo12 cuboctahedra, corners with eight equivalent CoCo8Cu4 cuboctahedra, edges with eight equivalent CuCo12 cuboctahedra, edges with sixteen equivalent CoCo8Cu4 cuboctahedra, faces with four equivalent CuCo12 cuboctahedra, and faces with fourteen CoCo8Cu4 cuboctahedra.