V2CN is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent C(1) and four equivalent N(1) atoms to form VC2N4 octahedra that share corners with six equivalent V(1)C2N4 octahedra, edges with four equivalent V(1)C2N4 octahedra, and edges with eight equivalent V(2)C4N2 octahedra. The corner-sharing octahedra are not tilted. In the second V site, V(2) is bonded to four equivalent C(1) and two equivalent N(1) atoms to form VC4N2 octahedra that share corners with six equivalent V(2)C4N2 octahedra, edges with four equivalent V(2)C4N2 octahedra, and edges with eight equivalent V(1)C2N4 octahedra. The corner-sharing octahedra are not tilted. C(1) is bonded to two equivalent V(1) and four equivalent V(2) atoms to form CV6 octahedra that share corners with six equivalent C(1)V6 octahedra, edges with four equivalent C(1)V6 octahedra, and edges with eight equivalent N(1)V6 octahedra. The corner-sharing octahedra are not tilted. N(1) is bonded to two equivalent V(2) and four equivalent V(1) atoms to form NV6 octahedra that share corners with six equivalent N(1)V6 octahedra, edges with four equivalent N(1)V6 octahedra, and edges with eight equivalent C(1)V6 octahedra. The corner-sharing octahedra are not tilted.
V2CN is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent C(1) and four equivalent N(1) atoms to form VC2N4 octahedra that share corners with six equivalent V(1)C2N4 octahedra, edges with four equivalent V(1)C2N4 octahedra, and edges with eight equivalent V(2)C4N2 octahedra. The corner-sharing octahedra are not tilted. Both V(1)-C(1) bond lengths are 2.08 Å. All V(1)-N(1) bond lengths are 2.07 Å. In the second V site, V(2) is bonded to four equivalent C(1) and two equivalent N(1) atoms to form VC4N2 octahedra that share corners with six equivalent V(2)C4N2 octahedra, edges with four equivalent V(2)C4N2 octahedra, and edges with eight equivalent V(1)C2N4 octahedra. The corner-sharing octahedra are not tilted. All V(2)-C(1) bond lengths are 2.07 Å. Both V(2)-N(1) bond lengths are 2.08 Å. C(1) is bonded to two equivalent V(1) and four equivalent V(2) atoms to form CV6 octahedra that share corners with six equivalent C(1)V6 octahedra, edges with four equivalent C(1)V6 octahedra, and edges with eight equivalent N(1)V6 octahedra. The corner-sharing octahedra are not tilted. N(1) is bonded to two equivalent V(2) and four equivalent V(1) atoms to form NV6 octahedra that share corners with six equivalent N(1)V6 octahedra, edges with four equivalent N(1)V6 octahedra, and edges with eight equivalent C(1)V6 octahedra. The corner-sharing octahedra are not tilted.