Materials Data on VNi by Materials Project

Abstract

NiV crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to six equivalent V and six Ni atoms to form VV6Ni6 cuboctahedra that share corners with twelve VV6Ni6 cuboctahedra, edges with twelve VV6Ni6 cuboctahedra, edges with twelve NiV6Ni6 cuboctahedra, faces with six equivalent VV6Ni6 cuboctahedra, and faces with twelve NiV6Ni6 cuboctahedra. All V–V bond lengths are 2.55 Å. All V–Ni bond lengths are 2.59 Å. In the second V site, V is bonded to ten equivalent V and six Ni atoms to form VV10Ni6 cuboctahedra that share corners with ten NiV6Ni6 cuboctahedra, corners with twelve VV6Ni6 cuboctahedra, edges with eight NiV6Ni6 cuboctahedra, edges with sixteen VV6Ni6 cuboctahedra, faces with sixteen equivalent VV10Ni6 cuboctahedra, and faces with eighteen NiV6Ni6 cuboctahedra. There are a spread of V–V bond distances ranging from 2.55–5.10 Å. All V–Ni bond lengths are 2.59 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six equivalent V and six equivalent Ni atoms to form NiV6Ni6 cuboctahedra that share corners with twelve NiV6Ni6 cuboctahedra, edges with twelve equivalent VV6Ni6 cuboctahedra, edges with twelve NiV6Ni6 cuboctahedra, faces with six equivalent NiV6Ni6 cuboctahedra, and faces with twelve equivalent VV6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.55 Å. In the second Ni site, Ni is bonded to six V and six equivalent Ni atoms to form NiV6Ni6 cuboctahedra that share corners with five equivalent VV10Ni6 cuboctahedra, corners with twelve NiV6Ni6 cuboctahedra, edges with ten VV6Ni6 cuboctahedra, edges with twelve NiV6Ni6 cuboctahedra, faces with six equivalent NiV6Ni6 cuboctahedra, and faces with fifteen VV6Ni6 cuboctahedra. All Ni–V bond lengths are 2.59 Å. All Ni–Ni bond lengths are 2.55 Å. In the third Ni site, Ni is bonded to six V and six equivalent Ni atoms to form NiV6Ni6 cuboctahedra that share corners with five equivalent VV10Ni6 cuboctahedra, corners with twelve NiV6Ni6 cuboctahedra, edges with ten VV6Ni6 cuboctahedra, edges with twelve NiV6Ni6 cuboctahedra, faces with six equivalent NiV6Ni6 cuboctahedra, and faces with fifteen VV6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.55 Å.