Materials Data on VNi3 by Materials Project

Abstract

Ni3V is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. V is bonded to twelve Ni atoms to form VNi12 cuboctahedra that share corners with four equivalent VNi12 cuboctahedra, corners with eight equivalent NiV4Ni8 cuboctahedra, edges with eight equivalent VNi12 cuboctahedra, edges with sixteen equivalent NiV4Ni8 cuboctahedra, faces with four equivalent VNi12 cuboctahedra, and faces with fourteen NiV4Ni8 cuboctahedra. There are four shorter (2.49 Å) and eight longer (2.52 Å) V–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent V and eight Ni atoms to form NiV4Ni8 cuboctahedra that share corners with twelve equivalent NiV4Ni8 cuboctahedra, edges with eight equivalent VNi12 cuboctahedra, edges with sixteen NiV4Ni8 cuboctahedra, faces with four equivalent VNi12 cuboctahedra, and faces with fourteen NiV4Ni8 cuboctahedra. There are four shorter (2.49 Å) and four longer (2.52 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four equivalent V and eight equivalent Ni atoms to form NiV4Ni8 cuboctahedra that share corners with four equivalent NiV4Ni8 cuboctahedra, corners with eight equivalent VNi12 cuboctahedra, edges with twenty-four NiV4Ni8 cuboctahedra, faces with six equivalent VNi12 cuboctahedra, and faces with twelve NiV4Ni8 cuboctahedra.