CaZrN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Ca(1) is bonded to six equivalent N(1) atoms to form CaN6 octahedra that share corners with six equivalent Zr(1)N6 octahedra, edges with six equivalent Ca(1)N6 octahedra, and edges with six equivalent Zr(1)N6 octahedra. The corner-sharing octahedral tilt angles are 8°. Zr(1) is bonded to six equivalent N(1) atoms to form ZrN6 octahedra that share corners with six equivalent Ca(1)N6 octahedra, edges with six equivalent Ca(1)N6 octahedra, and edges with six equivalent Zr(1)N6 octahedra. The corner-sharing octahedral tilt angles are 8°. N(1) is bonded to three equivalent Ca(1) and three equivalent Zr(1) atoms to form a mixture of corner and edge-sharing NCa3Zr3 octahedra. The corner-sharing octahedra are not tilted.
CaZrN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Ca(1) is bonded to six equivalent N(1) atoms to form CaN6 octahedra that share corners with six equivalent Zr(1)N6 octahedra, edges with six equivalent Ca(1)N6 octahedra, and edges with six equivalent Zr(1)N6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Ca(1)-N(1) bond lengths are 2.50 Å. Zr(1) is bonded to six equivalent N(1) atoms to form ZrN6 octahedra that share corners with six equivalent Ca(1)N6 octahedra, edges with six equivalent Ca(1)N6 octahedra, and edges with six equivalent Zr(1)N6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Zr(1)-N(1) bond lengths are 2.26 Å. N(1) is bonded to three equivalent Ca(1) and three equivalent Zr(1) atoms to form a mixture of corner and edge-sharing NCa3Zr3 octahedra. The corner-sharing octahedra are not tilted.