Materials Data on Co4Ge by Materials Project

Abstract

Co4Ge crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Co sites. In the first Co site, Co is bonded to nine Co and three equivalent Ge atoms to form CoCo9Ge3 cuboctahedra that share corners with twelve CoCo9Ge3 cuboctahedra, edges with six equivalent GeCo6Ge6 cuboctahedra, edges with eighteen CoCo9Ge3 cuboctahedra, faces with six equivalent GeCo6Ge6 cuboctahedra, and faces with twelve CoCo9Ge3 cuboctahedra. There are three shorter (2.45 Å) and six longer (2.62 Å) Co–Co bond lengths. All Co–Ge bond lengths are 2.51 Å. In the second Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with three equivalent GeCo6Ge6 cuboctahedra, corners with nine CoCo9Ge3 cuboctahedra, edges with three equivalent GeCo6Ge6 cuboctahedra, edges with twenty-one CoCo9Ge3 cuboctahedra, and faces with eighteen CoCo9Ge3 cuboctahedra. There are three shorter (2.50 Å) and six longer (2.62 Å) Co–Co bond lengths. In the third Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with three equivalent GeCo6Ge6 cuboctahedra, corners with nine CoCo9Ge3 cuboctahedra, edges with three equivalent GeCo6Ge6 cuboctahedra, edges with twenty-one CoCo9Ge3 cuboctahedra, and faces with eighteen CoCo9Ge3 cuboctahedra. There are three shorter (2.45 Å) and six longer (2.62 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with three equivalent GeCo6Ge6 cuboctahedra, corners with nine CoCo9Ge3 cuboctahedra, edges with three equivalent GeCo6Ge6 cuboctahedra, edges with twenty-one CoCo9Ge3 cuboctahedra, and faces with eighteen CoCo9Ge3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.45–2.62 Å. Ge is bonded to six equivalent Co and six equivalent Ge atoms to form GeCo6Ge6 cuboctahedra that share corners with six CoCo12 cuboctahedra, corners with six equivalent GeCo6Ge6 cuboctahedra, edges with six equivalent GeCo6Ge6 cuboctahedra, edges with eighteen CoCo9Ge3 cuboctahedra, faces with six equivalent GeCo6Ge6 cuboctahedra, and faces with twelve equivalent CoCo9Ge3 cuboctahedra. All Ge–Ge bond lengths are 2.62 Å.