NbMo3C4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. Nb(1) is bonded to six equivalent C(2) atoms to form NbC6 octahedra that share corners with six equivalent Mo(1)C6 octahedra, edges with six equivalent Nb(1)C6 octahedra, and edges with six equivalent Mo(1)C6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to three equivalent C(1) and three equivalent C(2) atoms to form MoC6 octahedra that share corners with three equivalent Nb(1)C6 octahedra, corners with three equivalent Mo(2)C6 octahedra, edges with three equivalent Nb(1)C6 octahedra, edges with three equivalent Mo(2)C6 octahedra, and edges with six equivalent Mo(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. In the second Mo site, Mo(2) is bonded to six equivalent C(1) atoms to form a mixture of corner and edge-sharing MoC6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two inequivalent C sites. In the first C site, C(1) is bonded to three equivalent Mo(1) and three equivalent Mo(2) atoms to form CMo6 octahedra that share corners with three equivalent C(1)Mo6 octahedra, corners with three equivalent C(2)Nb3Mo3 octahedra, edges with three equivalent C(2)Nb3Mo3 octahedra, and edges with nine equivalent C(1)Mo6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second C site, C(2) is bonded to three equivalent Nb(1) and three equivalent Mo(1) atoms to form CNb3Mo3 octahedra that share corners with three equivalent C(1)Mo6 octahedra, corners with three equivalent C(2)Nb3Mo3 octahedra, edges with three equivalent C(1)Mo6 octahedra, and edges with nine equivalent C(2)Nb3Mo3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°.
NbMo3C4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. Nb(1) is bonded to six equivalent C(2) atoms to form NbC6 octahedra that share corners with six equivalent Mo(1)C6 octahedra, edges with six equivalent Nb(1)C6 octahedra, and edges with six equivalent Mo(1)C6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Nb(1)-C(2) bond lengths are 2.23 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to three equivalent C(1) and three equivalent C(2) atoms to form MoC6 octahedra that share corners with three equivalent Nb(1)C6 octahedra, corners with three equivalent Mo(2)C6 octahedra, edges with three equivalent Nb(1)C6 octahedra, edges with three equivalent Mo(2)C6 octahedra, and edges with six equivalent Mo(1)C6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. All Mo(1)-C(1) bond lengths are 2.23 Å. All Mo(1)-C(2) bond lengths are 2.18 Å. In the second Mo site, Mo(2) is bonded to six equivalent C(1) atoms to form a mixture of corner and edge-sharing MoC6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Mo(2)-C(1) bond lengths are 2.20 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded to three equivalent Mo(1) and three equivalent Mo(2) atoms to form CMo6 octahedra that share corners with three equivalent C(1)Mo6 octahedra, corners with three equivalent C(2)Nb3Mo3 octahedra, edges with three equivalent C(2)Nb3Mo3 octahedra, and edges with nine equivalent C(1)Mo6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second C site, C(2) is bonded to three equivalent Nb(1) and three equivalent Mo(1) atoms to form CNb3Mo3 octahedra that share corners with three equivalent C(1)Mo6 octahedra, corners with three equivalent C(2)Nb3Mo3 octahedra, edges with three equivalent C(1)Mo6 octahedra, and edges with nine equivalent C(2)Nb3Mo3 octahedra. The corner-sharing octahedral tilt angles range from 0-2°.