Materials Data on HfNbN2 by Materials Project
HfNbN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Hf4+ is bonded to six equivalent N3- atoms to form HfN6 octahedra that share corners with six equivalent NbN6 octahedra, edges with six equivalent HfN6 octahedra, and edges with six equivalent NbN6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Hf–N bond lengths are 2.21 Å. Nb2+ is bonded to six equivalent N3- atoms to form NbN6 octahedra that share corners with six equivalent HfN6 octahedra, edges with six equivalent HfN6 octahedra, and edges with six equivalent NbN6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Nb–N bond lengths are 2.29 Å. N3- is bonded to three equivalent Hf4+ and three equivalent Nb2+ atoms to form a mixture of edge and corner-sharing NHf3Nb3 octahedra. The corner-sharing octahedral tilt angles are 0°.