Materials Data on V3Cu by Materials Project

Abstract

V3Cu is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to eight V and four equivalent Cu atoms to form VV8Cu4 cuboctahedra that share corners with twelve equivalent VV8Cu4 cuboctahedra, edges with eight equivalent CuV12 cuboctahedra, edges with sixteen VV8Cu4 cuboctahedra, faces with four equivalent CuV12 cuboctahedra, and faces with fourteen VV8Cu4 cuboctahedra. There are four shorter (2.61 Å) and four longer (2.68 Å) V–V bond lengths. All V–Cu bond lengths are 2.68 Å. In the second V site, V is bonded to eight equivalent V and four equivalent Cu atoms to form distorted VV8Cu4 cuboctahedra that share corners with four equivalent VV8Cu4 cuboctahedra, corners with eight equivalent CuV12 cuboctahedra, edges with twenty-four VV8Cu4 cuboctahedra, faces with six equivalent CuV12 cuboctahedra, and faces with twelve VV8Cu4 cuboctahedra. All V–Cu bond lengths are 2.61 Å. Cu is bonded to twelve V atoms to form CuV12 cuboctahedra that share corners with four equivalent CuV12 cuboctahedra, corners with eight equivalent VV8Cu4 cuboctahedra, edges with eight equivalent CuV12 cuboctahedra, edges with sixteen equivalent VV8Cu4 cuboctahedra, faces with four equivalent CuV12 cuboctahedra, and faces with fourteen VV8Cu4 cuboctahedra.