Materials Data on CaHfN2 by Materials Project
CaHfN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent N3- atoms to form CaN6 octahedra that share corners with six equivalent HfN6 octahedra, edges with six equivalent CaN6 octahedra, and edges with six equivalent HfN6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Ca–N bond lengths are 2.49 Å. Hf4+ is bonded to six equivalent N3- atoms to form HfN6 octahedra that share corners with six equivalent CaN6 octahedra, edges with six equivalent CaN6 octahedra, and edges with six equivalent HfN6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Hf–N bond lengths are 2.24 Å. N3- is bonded to three equivalent Ca2+ and three equivalent Hf4+ atoms to form a mixture of edge and corner-sharing NCa3Hf3 octahedra. The corner-sharing octahedral tilt angles are 0°.