C3N4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. There are two inequivalent C sites. In the first C site, C(1) is bonded to four equivalent N(1) atoms to form corner-sharing CN4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the second C site, C(2) is bonded to six equivalent N(1) atoms to form CN6 octahedra that share corners with six equivalent C(1)N4 tetrahedra and edges with six equivalent C(2)N6 octahedra. N(1) is bonded in a distorted rectangular see-saw-like geometry to one C(1) and three equivalent C(2) atoms.
C3N4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. There are two inequivalent C sites. In the first C site, C(1) is bonded to four equivalent N(1) atoms to form corner-sharing CN4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All C(1)-N(1) bond lengths are 1.54 Å. In the second C site, C(2) is bonded to six equivalent N(1) atoms to form CN6 octahedra that share corners with six equivalent C(1)N4 tetrahedra and edges with six equivalent C(2)N6 octahedra. All C(2)-N(1) bond lengths are 1.66 Å. N(1) is bonded in a distorted rectangular see-saw-like geometry to one C(1) and three equivalent C(2) atoms.