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DOE OSTI2020

Materials Data on Co4Ge by Materials Project

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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Co4Ge by Materials Project

Co4Ge is Molybdenum Carbide MAX Phase-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded to five Co and one Ge atom to form CoCo5Ge octahedra that share corners with six CoCo5Ge octahedra, edges with four equivalent GeCo2Ge4 octahedra, and edges with eight CoCo5Ge octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.27 Å) and four longer (2.43 Å) Co–Co bond lengths. The Co–Ge bond length is 2.47 Å. In the second Co site, Co is bonded to six Co atoms to form CoCo6 octahedra that share a cornercorner with one GeCo2Ge4 octahedra, corners with five CoCo5Ge octahedra, and edges with twelve CoCo5Ge octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.31 Å) and four longer (2.43 Å) Co–Co bond lengths. Ge is bonded to two equivalent Co and four equivalent Ge atoms to form GeCo2Ge4 octahedra that share corners with two equivalent CoCo6 octahedra, corners with four equivalent GeCo2Ge4 octahedra, edges with four equivalent GeCo2Ge4 octahedra, and edges with eight equivalent CoCo5Ge octahedra. The corner-sharing octahedral tilt angles are 0°. All Ge–Ge bond lengths are 2.43 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Co4Ge(CO)13 by Materials Project

(Co(CO)3)3Co(CO)4Ge crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six akos016035116 molecules, two germanium molecules, and two Co(CO)4 clusters. In each Co(CO)4 cluster, Co2+ is bonded in a trigonal pyramidal geometry to four C+1.08+ atoms. There is one shorter (1.77 Å) and three longer (1.78 Å) Co–C bond length. There are four inequivalent C+1.08+ sites. In the first C+1.08+ site, C+1.08+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+1.08+ site, C+1.08+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.08+ site, C+1.08+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.08+ site, C+1.08+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.08+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.08+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.08+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.08+ atom.

36 MATERIALS SCIENCE↗