Materials Data on CoNi by Materials Project

Abstract

CoNi is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Co and six equivalent Ni atoms to form CoCo6Ni6 cuboctahedra that share corners with twelve CoCo6Ni6 cuboctahedra, edges with twelve CoCo6Ni6 cuboctahedra, edges with twelve equivalent NiCo6Ni6 cuboctahedra, faces with six equivalent CoCo6Ni6 cuboctahedra, and faces with twelve equivalent NiCo6Ni6 cuboctahedra. All Co–Co bond lengths are 2.48 Å. All Co–Ni bond lengths are 2.49 Å. In the second Co site, Co is bonded to six equivalent Co and six Ni atoms to form CoCo6Ni6 cuboctahedra that share corners with five equivalent NiCo6Ni10 cuboctahedra, corners with twelve CoCo6Ni6 cuboctahedra, edges with ten NiCo6Ni6 cuboctahedra, edges with twelve CoCo6Ni6 cuboctahedra, faces with six equivalent CoCo6Ni6 cuboctahedra, and faces with fifteen NiCo6Ni6 cuboctahedra. All Co–Co bond lengths are 2.48 Å. All Co–Ni bond lengths are 2.49 Å. In the third Co site, Co is bonded to six equivalent Co and six Ni atoms to form CoCo6Ni6 cuboctahedra that share corners with five equivalent NiCo6Ni10 cuboctahedra, corners with twelve CoCo6Ni6 cuboctahedra, edges with ten NiCo6Ni6 cuboctahedra, edges with twelve CoCo6Ni6 cuboctahedra, faces with six equivalent CoCo6Ni6 cuboctahedra, and faces with fifteen NiCo6Ni6 cuboctahedra. All Co–Co bond lengths are 2.48 Å. All Co–Ni bond lengths are 2.49 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six Co and six equivalent Ni atoms to form NiCo6Ni6 cuboctahedra that share corners with twelve NiCo6Ni6 cuboctahedra, edges with twelve CoCo6Ni6 cuboctahedra, edges with twelve NiCo6Ni6 cuboctahedra, faces with six equivalent NiCo6Ni6 cuboctahedra, and faces with twelve CoCo6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.48 Å. In the second Ni site, Ni is bonded to six Co and ten equivalent Ni atoms to form NiCo6Ni10 cuboctahedra that share corners with ten CoCo6Ni6 cuboctahedra, corners with twelve NiCo6Ni6 cuboctahedra, edges with eight CoCo6Ni6 cuboctahedra, edges with sixteen NiCo6Ni6 cuboctahedra, faces with sixteen equivalent NiCo6Ni10 cuboctahedra, and faces with eighteen CoCo6Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–4.96 Å.