Materials Data on CuNi3 by Materials Project

Abstract

Ni3Cu is Copper-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent Cu atoms to form NiCu4Ni8 cuboctahedra that share corners with twelve equivalent NiCu4Ni8 cuboctahedra, edges with eight equivalent CuNi12 cuboctahedra, edges with sixteen NiCu4Ni8 cuboctahedra, faces with four equivalent CuNi12 cuboctahedra, and faces with fourteen NiCu4Ni8 cuboctahedra. There are four shorter (2.48 Å) and four longer (2.50 Å) Ni–Ni bond lengths. All Ni–Cu bond lengths are 2.48 Å. In the second Ni site, Ni is bonded to eight equivalent Ni and four equivalent Cu atoms to form NiCu4Ni8 cuboctahedra that share corners with four equivalent NiCu4Ni8 cuboctahedra, corners with eight equivalent CuNi12 cuboctahedra, edges with twenty-four NiCu4Ni8 cuboctahedra, faces with six equivalent CuNi12 cuboctahedra, and faces with twelve NiCu4Ni8 cuboctahedra. All Ni–Cu bond lengths are 2.50 Å. Cu is bonded to twelve Ni atoms to form CuNi12 cuboctahedra that share corners with four equivalent CuNi12 cuboctahedra, corners with eight equivalent NiCu4Ni8 cuboctahedra, edges with eight equivalent CuNi12 cuboctahedra, edges with sixteen equivalent NiCu4Ni8 cuboctahedra, faces with four equivalent CuNi12 cuboctahedra, and faces with fourteen NiCu4Ni8 cuboctahedra.