ZrTaN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Zr(1) is bonded to six equivalent N(1) atoms to form ZrN6 octahedra that share corners with six equivalent Ta(1)N6 octahedra, edges with six equivalent Zr(1)N6 octahedra, and edges with six equivalent Ta(1)N6 octahedra. The corner-sharing octahedral tilt angles are 4°. Ta(1) is bonded to six equivalent N(1) atoms to form TaN6 octahedra that share corners with six equivalent Zr(1)N6 octahedra, edges with six equivalent Zr(1)N6 octahedra, and edges with six equivalent Ta(1)N6 octahedra. The corner-sharing octahedral tilt angles are 4°. N(1) is bonded to three equivalent Zr(1) and three equivalent Ta(1) atoms to form a mixture of edge and corner-sharing NZr3Ta3 octahedra. The corner-sharing octahedra are not tilted.
ZrTaN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Zr(1) is bonded to six equivalent N(1) atoms to form ZrN6 octahedra that share corners with six equivalent Ta(1)N6 octahedra, edges with six equivalent Zr(1)N6 octahedra, and edges with six equivalent Ta(1)N6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Zr(1)-N(1) bond lengths are 2.31 Å. Ta(1) is bonded to six equivalent N(1) atoms to form TaN6 octahedra that share corners with six equivalent Zr(1)N6 octahedra, edges with six equivalent Zr(1)N6 octahedra, and edges with six equivalent Ta(1)N6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ta(1)-N(1) bond lengths are 2.21 Å. N(1) is bonded to three equivalent Zr(1) and three equivalent Ta(1) atoms to form a mixture of edge and corner-sharing NZr3Ta3 octahedra. The corner-sharing octahedra are not tilted.