Materials Data on ZnCo3 by Materials Project

Abstract

Co3Zn is beta Cu3Ti-like 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 Zn atoms to form CoZn4Co8 cuboctahedra that share corners with twelve equivalent CoZn4Co8 cuboctahedra, edges with eight equivalent ZnCo12 cuboctahedra, edges with sixteen CoZn4Co8 cuboctahedra, faces with four equivalent ZnCo12 cuboctahedra, and faces with fourteen CoZn4Co8 cuboctahedra. There are four shorter (2.52 Å) and four longer (2.53 Å) Co–Co bond lengths. All Co–Zn bond lengths are 2.53 Å. In the second Co site, Co is bonded to eight equivalent Co and four equivalent Zn atoms to form CoZn4Co8 cuboctahedra that share corners with four equivalent CoZn4Co8 cuboctahedra, corners with eight equivalent ZnCo12 cuboctahedra, edges with twenty-four CoZn4Co8 cuboctahedra, faces with six equivalent ZnCo12 cuboctahedra, and faces with twelve CoZn4Co8 cuboctahedra. All Co–Zn bond lengths are 2.52 Å. Zn is bonded to twelve Co atoms to form ZnCo12 cuboctahedra that share corners with four equivalent ZnCo12 cuboctahedra, corners with eight equivalent CoZn4Co8 cuboctahedra, edges with eight equivalent ZnCo12 cuboctahedra, edges with sixteen equivalent CoZn4Co8 cuboctahedra, faces with four equivalent ZnCo12 cuboctahedra, and faces with fourteen CoZn4Co8 cuboctahedra.