Materials Data on CaZrN2 by Materials Project
CaZrN2 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 ZrN6 octahedra, edges with six equivalent CaN6 octahedra, and edges with six equivalent ZrN6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Ca–N bond lengths are 2.50 Å. Zr4+ is bonded to six equivalent N3- atoms to form ZrN6 octahedra that share corners with six equivalent CaN6 octahedra, edges with six equivalent CaN6 octahedra, and edges with six equivalent ZrN6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Zr–N bond lengths are 2.28 Å. N3- is bonded to three equivalent Ca2+ and three equivalent Zr4+ atoms to form a mixture of edge and corner-sharing NCa3Zr3 octahedra. The corner-sharing octahedral tilt angles are 0°.