ZrTaC2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Zr(1) is bonded to six equivalent C(1) atoms to form ZrC6 octahedra that share corners with six equivalent Ta(1)C6 octahedra, edges with six equivalent Zr(1)C6 octahedra, and edges with six equivalent Ta(1)C6 octahedra. The corner-sharing octahedral tilt angles are 3°. Ta(1) is bonded to six equivalent C(1) atoms to form TaC6 octahedra that share corners with six equivalent Zr(1)C6 octahedra, edges with six equivalent Zr(1)C6 octahedra, and edges with six equivalent Ta(1)C6 octahedra. The corner-sharing octahedral tilt angles are 3°. C(1) is bonded to three equivalent Zr(1) and three equivalent Ta(1) atoms to form a mixture of corner and edge-sharing CZr3Ta3 octahedra. The corner-sharing octahedra are not tilted.
ZrTaC2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Zr(1) is bonded to six equivalent C(1) atoms to form ZrC6 octahedra that share corners with six equivalent Ta(1)C6 octahedra, edges with six equivalent Zr(1)C6 octahedra, and edges with six equivalent Ta(1)C6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Zr(1)-C(1) bond lengths are 2.33 Å. Ta(1) is bonded to six equivalent C(1) atoms to form TaC6 octahedra that share corners with six equivalent Zr(1)C6 octahedra, edges with six equivalent Zr(1)C6 octahedra, and edges with six equivalent Ta(1)C6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Ta(1)-C(1) bond lengths are 2.25 Å. C(1) is bonded to three equivalent Zr(1) and three equivalent Ta(1) atoms to form a mixture of corner and edge-sharing CZr3Ta3 octahedra. The corner-sharing octahedra are not tilted.