Materials Data on NbVN2 by Materials Project
NbVN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nb2+ is bonded to six equivalent N3- atoms to form NbN6 octahedra that share corners with six equivalent VN6 octahedra, edges with six equivalent NbN6 octahedra, and edges with six equivalent VN6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Nb–N bond lengths are 2.21 Å. V4+ is bonded to six equivalent N3- atoms to form VN6 octahedra that share corners with six equivalent NbN6 octahedra, edges with six equivalent NbN6 octahedra, and edges with six equivalent VN6 octahedra. The corner-sharing octahedral tilt angles are 4°. All V–N bond lengths are 2.09 Å. N3- is bonded to three equivalent Nb2+ and three equivalent V4+ atoms to form a mixture of edge and corner-sharing NNb3V3 octahedra. The corner-sharing octahedral tilt angles are 0°.