Materials Data on Co12Ge4C by Materials Project

Abstract

Co12Ge4C crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are five inequivalent Co sites. In the first Co site, Co is bonded in a single-bond geometry to four equivalent Co, four equivalent Ge, and one C atom. All Co–Co bond lengths are 2.53 Å. All Co–Ge bond lengths are 2.59 Å. The Co–C bond length is 1.86 Å. In the second Co site, Co is bonded to eight Co and four equivalent Ge atoms to form CoCo8Ge4 cuboctahedra that share corners with eight equivalent CoCo8Ge4 cuboctahedra, edges with eight GeCo12 cuboctahedra, edges with sixteen CoCo8Ge4 cuboctahedra, faces with four equivalent GeCo12 cuboctahedra, and faces with thirteen CoCo8Ge4 cuboctahedra. There are four shorter (2.51 Å) and four longer (2.52 Å) Co–Co bond lengths. All Co–Ge bond lengths are 2.58 Å. In the third Co site, Co is bonded in a linear geometry to four equivalent Ge and two equivalent C atoms. All Co–Ge bond lengths are 2.66 Å. Both Co–C bond lengths are 1.83 Å. In the fourth Co site, Co is bonded to eight Co and four Ge atoms to form distorted CoCo8Ge4 cuboctahedra that share corners with eight CoCo8Ge4 cuboctahedra, corners with two equivalent CCo6 octahedra, edges with eight CoCo8Ge4 cuboctahedra, edges with eight GeCo12 cuboctahedra, faces with four GeCo12 cuboctahedra, and faces with eleven CoCo8Ge4 cuboctahedra. The corner-sharing octahedral tilt angles are 46°. All Co–Co bond lengths are 2.58 Å. There are two shorter (2.48 Å) and two longer (2.53 Å) Co–Ge bond lengths. In the fifth Co site, Co is bonded to eight Co and four equivalent Ge atoms to form CoCo8Ge4 cuboctahedra that share corners with twelve CoCo8Ge4 cuboctahedra, edges with eight equivalent GeCo12 cuboctahedra, edges with sixteen CoCo8Ge4 cuboctahedra, faces with four equivalent GeCo12 cuboctahedra, and faces with fourteen CoCo8Ge4 cuboctahedra. All Co–Co bond lengths are 2.58 Å. All Co–Ge bond lengths are 2.50 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to twelve Co atoms to form GeCo12 cuboctahedra that share corners with twelve GeCo12 cuboctahedra, edges with twelve CoCo8Ge4 cuboctahedra, faces with four equivalent CoCo8Ge4 cuboctahedra, faces with six GeCo12 cuboctahedra, and faces with four equivalent CCo6 octahedra. In the second Ge site, Ge is bonded to twelve Co atoms to form GeCo12 cuboctahedra that share corners with twelve GeCo12 cuboctahedra, edges with twenty CoCo8Ge4 cuboctahedra, faces with six GeCo12 cuboctahedra, and faces with twelve CoCo8Ge4 cuboctahedra. C is bonded to six Co atoms to form CCo6 octahedra that share corners with eight equivalent CoCo8Ge4 cuboctahedra, corners with four equivalent CCo6 octahedra, and faces with eight equivalent GeCo12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.