C3N crystallizes in the tetragonal P4/mmm space group. There are three inequivalent C sites. In the first C site, C(1) is bonded in a linear geometry to one N(1) and one N(2) atom. In the second C site, C(2) is bonded in a linear geometry to four equivalent C(3) and two equivalent N(2) atoms. In the third C site, C(3) is bonded in a 5-coordinate geometry to one C(3) and four equivalent C(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a linear geometry to two equivalent C(1) atoms. In the second N site, N(2) is bonded to two equivalent C(1) and four equivalent C(2) atoms to form corner-sharing NC6 octahedra. The corner-sharing octahedra are not tilted.
C3N crystallizes in the tetragonal P4/mmm space group. There are three inequivalent C sites. In the first C site, C(1) is bonded in a linear geometry to one N(1) and one N(2) atom. The C(1)-N(1) bond length is 1.24 Å. The C(1)-N(2) bond length is 1.83 Å. In the second C site, C(2) is bonded in a linear geometry to four equivalent C(3) and two equivalent N(2) atoms. All C(2)-C(3) bond lengths are 1.84 Å. Both C(2)-N(2) bond lengths are 1.69 Å. In the third C site, C(3) is bonded in a 5-coordinate geometry to one C(3) and four equivalent C(2) atoms. The C(3)-C(3) bond length is 1.47 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a linear geometry to two equivalent C(1) atoms. In the second N site, N(2) is bonded to two equivalent C(1) and four equivalent C(2) atoms to form corner-sharing NC6 octahedra. The corner-sharing octahedra are not tilted.