Materials Data on CuNi by Materials Project

Abstract

NiCu is Copper-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six equivalent Ni and six Cu atoms to form NiCu6Ni6 cuboctahedra that share corners with twelve NiCu6Ni6 cuboctahedra, edges with twelve NiCu6Ni6 cuboctahedra, edges with twelve CuCu6Ni6 cuboctahedra, faces with six equivalent NiCu6Ni6 cuboctahedra, and faces with twelve CuCu6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. All Ni–Cu bond lengths are 2.51 Å. In the second Ni site, Ni is bonded to ten equivalent Ni and six Cu atoms to form NiCu6Ni10 cuboctahedra that share corners with ten CuCu6Ni6 cuboctahedra, corners with twelve NiCu6Ni6 cuboctahedra, edges with eight CuCu6Ni6 cuboctahedra, edges with sixteen NiCu6Ni6 cuboctahedra, faces with sixteen equivalent NiCu6Ni10 cuboctahedra, and faces with eighteen CuCu6Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.50–5.00 Å. All Ni–Cu bond lengths are 2.51 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six equivalent Ni and six equivalent Cu atoms to form CuCu6Ni6 cuboctahedra that share corners with twelve CuCu6Ni6 cuboctahedra, edges with twelve equivalent NiCu6Ni6 cuboctahedra, edges with twelve CuCu6Ni6 cuboctahedra, faces with six equivalent CuCu6Ni6 cuboctahedra, and faces with twelve equivalent NiCu6Ni6 cuboctahedra. All Cu–Cu bond lengths are 2.50 Å. In the second Cu site, Cu is bonded to six Ni and six equivalent Cu atoms to form CuCu6Ni6 cuboctahedra that share corners with five equivalent NiCu6Ni10 cuboctahedra, corners with twelve CuCu6Ni6 cuboctahedra, edges with ten NiCu6Ni6 cuboctahedra, edges with twelve CuCu6Ni6 cuboctahedra, faces with six equivalent CuCu6Ni6 cuboctahedra, and faces with fifteen NiCu6Ni6 cuboctahedra. All Cu–Ni bond lengths are 2.51 Å. All Cu–Cu bond lengths are 2.50 Å. In the third Cu site, Cu is bonded to six Ni and six equivalent Cu atoms to form CuCu6Ni6 cuboctahedra that share corners with five equivalent NiCu6Ni10 cuboctahedra, corners with twelve CuCu6Ni6 cuboctahedra, edges with ten NiCu6Ni6 cuboctahedra, edges with twelve CuCu6Ni6 cuboctahedra, faces with six equivalent CuCu6Ni6 cuboctahedra, and faces with fifteen NiCu6Ni6 cuboctahedra. All Cu–Cu bond lengths are 2.50 Å.