Materials Data on V3Ga2N by Materials Project

Abstract

V3Ga2N crystallizes in the cubic P4_132 space group. The structure is three-dimensional. V is bonded in a bent 150 degrees geometry to six equivalent Ga and two equivalent N atoms. There are a spread of V–Ga bond distances ranging from 2.72–2.83 Å. Both V–N bond lengths are 2.06 Å. Ga is bonded to nine equivalent V and three equivalent Ga atoms to form GaV9Ga3 cuboctahedra that share corners with fifteen equivalent GaV9Ga3 cuboctahedra, edges with three equivalent NV6 octahedra, faces with ten equivalent GaV9Ga3 cuboctahedra, and faces with four equivalent NV6 octahedra. All Ga–Ga bond lengths are 2.45 Å. N is bonded to six equivalent V atoms to form distorted NV6 octahedra that share corners with six equivalent NV6 octahedra, edges with six equivalent GaV9Ga3 cuboctahedra, and faces with eight equivalent GaV9Ga3 cuboctahedra. The corner-sharing octahedral tilt angles are 22°.