Materials Data on Zr2GaCo3 by Materials Project

Abstract

Zr2Co3Ga crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, nine equivalent Co, and three equivalent Ga atoms. There are one shorter (2.94 Å) and three longer (3.09 Å) Zr–Zr bond lengths. There are three shorter (2.81 Å) and six longer (2.94 Å) Zr–Co bond lengths. All Zr–Ga bond lengths are 2.98 Å. Co is bonded to six equivalent Zr, four equivalent Co, and two equivalent Ga atoms to form distorted CoZr6Ga2Co4 cuboctahedra that share corners with four equivalent GaZr6Co6 cuboctahedra, corners with fourteen equivalent CoZr6Ga2Co4 cuboctahedra, edges with six equivalent CoZr6Ga2Co4 cuboctahedra, faces with six equivalent GaZr6Co6 cuboctahedra, and faces with twelve equivalent CoZr6Ga2Co4 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.63 Å) Co–Co bond lengths. Both Co–Ga bond lengths are 2.47 Å. Ga is bonded to six equivalent Zr and six equivalent Co atoms to form GaZr6Co6 cuboctahedra that share corners with twelve equivalent CoZr6Ga2Co4 cuboctahedra, edges with six equivalent GaZr6Co6 cuboctahedra, faces with two equivalent GaZr6Co6 cuboctahedra, and faces with eighteen equivalent CoZr6Ga2Co4 cuboctahedra.