Materials Data on CuGe3 by Materials Project

Abstract

Ge3Cu is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cu is bonded to twelve Ge atoms to form CuGe12 cuboctahedra that share corners with four equivalent CuGe12 cuboctahedra, corners with eight equivalent GeCu4Ge8 cuboctahedra, edges with eight equivalent CuGe12 cuboctahedra, edges with sixteen equivalent GeCu4Ge8 cuboctahedra, faces with four equivalent CuGe12 cuboctahedra, and faces with fourteen GeCu4Ge8 cuboctahedra. There are four shorter (2.83 Å) and eight longer (2.95 Å) Cu–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent Cu and eight Ge atoms to form GeCu4Ge8 cuboctahedra that share corners with twelve equivalent GeCu4Ge8 cuboctahedra, edges with eight equivalent CuGe12 cuboctahedra, edges with sixteen GeCu4Ge8 cuboctahedra, faces with four equivalent CuGe12 cuboctahedra, and faces with fourteen GeCu4Ge8 cuboctahedra. There are four shorter (2.83 Å) and four longer (2.95 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded to four equivalent Cu and eight equivalent Ge atoms to form distorted GeCu4Ge8 cuboctahedra that share corners with four equivalent GeCu4Ge8 cuboctahedra, corners with eight equivalent CuGe12 cuboctahedra, edges with twenty-four GeCu4Ge8 cuboctahedra, faces with six equivalent CuGe12 cuboctahedra, and faces with twelve GeCu4Ge8 cuboctahedra.