DOI: 10.17188/1683090
title: Materials Data on VNi3 by Materials Project

description: Ni3V 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 equivalent Ni atoms to form VV6Ni6 cuboctahedra that share corners with six equivalent VV6Ni6 cuboctahedra, corners with six NiNi12 cuboctahedra, edges with six equivalent VV6Ni6 cuboctahedra, edges with eighteen NiNi12 cuboctahedra, faces with six equivalent VV6Ni6 cuboctahedra, and faces with twelve equivalent NiV3Ni9 cuboctahedra. All V–V bond lengths are 2.51 Å. All V–Ni bond lengths are 2.51 Å. In the second V site, V is bonded to six equivalent V and six Ni atoms to form VV6Ni6 cuboctahedra that share corners with six equivalent VV6Ni6 cuboctahedra, corners with eleven NiV3Ni13 cuboctahedra, edges with six equivalent VV6Ni6 cuboctahedra, edges with sixteen NiV3Ni9 cuboctahedra, faces with six equivalent VV6Ni6 cuboctahedra, and faces with fifteen NiV3Ni13 cuboctahedra. All V–V bond lengths are 2.51 Å. All V–Ni bond lengths are 2.51 Å. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent V and nine Ni atoms to form NiV3Ni9 cuboctahedra that share corners with twelve NiV3Ni9 cuboctahedra, edges with six equivalent VV6Ni6 cuboctahedra, edges with eighteen NiV3Ni9 cuboctahedra, faces with six equivalent VV6Ni6 cuboctahedra, and faces with twelve NiV3Ni9 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. In the second Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with six equivalent VV6Ni6 cuboctahedra, corners with six equivalent NiNi12 cuboctahedra, edges with six equivalent VV6Ni6 cuboctahedra, edges with eighteen NiV3Ni9 cuboctahedra, and faces with eighteen NiV3Ni9 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. In the third Ni site, Ni is bonded to three equivalent V and nine Ni atoms to form NiV3Ni9 cuboctahedra that share corners with seventeen NiV3Ni13 cuboctahedra, edges with six equivalent VV6Ni6 cuboctahedra, edges with sixteen NiV3Ni13 cuboctahedra, faces with six equivalent VV6Ni6 cuboctahedra, and faces with fifteen NiV3Ni9 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. In the fourth Ni site, Ni is bonded to sixteen Ni atoms to form NiNi16 cuboctahedra that share corners with six VV6Ni6 cuboctahedra, corners with sixteen NiV3Ni9 cuboctahedra, edges with six VV6Ni6 cuboctahedra, edges with eighteen NiV3Ni9 cuboctahedra, and faces with thirty-four NiV3Ni9 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.51–5.03 Å. In the fifth Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with six VV6Ni6 cuboctahedra, corners with eleven NiNi12 cuboctahedra, edges with six VV6Ni6 cuboctahedra, edges with sixteen NiV3Ni9 cuboctahedra, and faces with twenty-one NiV3Ni9 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. In the sixth Ni site, Ni is bonded to three equivalent V and thirteen Ni atoms to form NiV3Ni13 cuboctahedra that share corners with five equivalent VV6Ni6 cuboctahedra, corners with seventeen NiV3Ni9 cuboctahedra, edges with four equivalent VV6Ni6 cuboctahedra, edges with twenty NiV3Ni9 cuboctahedra, faces with nine equivalent VV6Ni6 cuboctahedra, and faces with twenty-five NiNi12 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.51–5.03 Å.