ZrMoC2 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 Mo(1)C6 octahedra, edges with six equivalent Zr(1)C6 octahedra, and edges with six equivalent Mo(1)C6 octahedra. The corner-sharing octahedral tilt angles are 4°. Mo(1) is bonded to six equivalent C(1) atoms to form MoC6 octahedra that share corners with six equivalent Zr(1)C6 octahedra, edges with six equivalent Zr(1)C6 octahedra, and edges with six equivalent Mo(1)C6 octahedra. The corner-sharing octahedral tilt angles are 4°. C(1) is bonded to three equivalent Zr(1) and three equivalent Mo(1) atoms to form a mixture of edge and corner-sharing CZr3Mo3 octahedra. The corner-sharing octahedra are not tilted.
ZrMoC2 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 Mo(1)C6 octahedra, edges with six equivalent Zr(1)C6 octahedra, and edges with six equivalent Mo(1)C6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Zr(1)-C(1) bond lengths are 2.32 Å. Mo(1) is bonded to six equivalent C(1) atoms to form MoC6 octahedra that share corners with six equivalent Zr(1)C6 octahedra, edges with six equivalent Zr(1)C6 octahedra, and edges with six equivalent Mo(1)C6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Mo(1)-C(1) bond lengths are 2.22 Å. C(1) is bonded to three equivalent Zr(1) and three equivalent Mo(1) atoms to form a mixture of edge and corner-sharing CZr3Mo3 octahedra. The corner-sharing octahedra are not tilted.