Materials Data on V3GaN by Materials Project

Abstract

V3GaN crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded in a distorted bent 150 degrees geometry to two equivalent Ga and two equivalent N atoms. Both V–Ga bond lengths are 2.61 Å. Both V–N bond lengths are 2.00 Å. In the second V site, V is bonded in a distorted L-shaped geometry to three equivalent Ga and two equivalent N atoms. There are two shorter (2.58 Å) and one longer (2.61 Å) V–Ga bond lengths. Both V–N bond lengths are 2.00 Å. Ga is bonded in a 8-coordinate geometry to eight V atoms. N is bonded to six V atoms to form a mixture of edge and corner-sharing NV6 octahedra. The corner-sharing octahedral tilt angles are 19°.