Materials Data on Co3Ni by Materials Project

Abstract

Co3Ni is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded to twelve Co atoms to form CoCo12 cuboctahedra that share corners with six equivalent CoCo12 cuboctahedra, corners with twelve equivalent NiCo6Ni6 cuboctahedra, edges with eighteen CoCo12 cuboctahedra, faces with two equivalent NiCo6Ni6 cuboctahedra, and faces with eighteen CoCo12 cuboctahedra. There are six shorter (2.47 Å) and six longer (2.50 Å) Co–Co bond lengths. In the second Co site, Co is bonded to nine Co and three equivalent Ni atoms to form CoCo9Ni3 cuboctahedra that share corners with eighteen equivalent CoCo9Ni3 cuboctahedra, edges with six equivalent NiCo6Ni6 cuboctahedra, edges with twelve CoCo12 cuboctahedra, faces with six equivalent NiCo6Ni6 cuboctahedra, and faces with fourteen CoCo12 cuboctahedra. All Co–Co bond lengths are 2.50 Å. All Co–Ni bond lengths are 2.51 Å. Ni is bonded to six equivalent Co and six equivalent Ni atoms to form NiCo6Ni6 cuboctahedra that share corners with six equivalent NiCo6Ni6 cuboctahedra, corners with twelve equivalent CoCo12 cuboctahedra, edges with six equivalent NiCo6Ni6 cuboctahedra, edges with twelve equivalent CoCo9Ni3 cuboctahedra, faces with six equivalent NiCo6Ni6 cuboctahedra, and faces with fourteen CoCo12 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å.