Cr6C3N crystallizes in the monoclinic C2/m space group. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one C(1), two equivalent C(2), and one N(1) atom to form distorted corner-sharing CrC3N tetrahedra. In the second Cr site, Cr(2) is bonded in a 5-coordinate geometry to two equivalent C(1) and three equivalent C(2) atoms. In the third Cr site, Cr(3) is bonded in a 4-coordinate geometry to three equivalent C(2) and two equivalent N(1) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded to two equivalent Cr(1) and four equivalent Cr(2) atoms to form CCr6 octahedra that share corners with two equivalent N(1)Cr6 octahedra and edges with two equivalent C(1)Cr6 octahedra. The corner-sharing octahedral tilt angles are 55°. In the second C site, C(2) is bonded in a 8-coordinate geometry to two equivalent Cr(1), three equivalent Cr(2), and three equivalent Cr(3) atoms. N(1) is bonded to two equivalent Cr(1) and four equivalent Cr(3) atoms to form NCr6 octahedra that share corners with two equivalent C(1)Cr6 octahedra and edges with two equivalent N(1)Cr6 octahedra. The corner-sharing octahedral tilt angles are 55°.
Cr6C3N crystallizes in the monoclinic C2/m space group. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one C(1), two equivalent C(2), and one N(1) atom to form distorted corner-sharing CrC3N tetrahedra. The Cr(1)-C(1) bond length is 1.97 Å. Both Cr(1)-C(2) bond lengths are 1.97 Å. The Cr(1)-N(1) bond length is 1.93 Å. In the second Cr site, Cr(2) is bonded in a 5-coordinate geometry to two equivalent C(1) and three equivalent C(2) atoms. Both Cr(2)-C(1) bond lengths are 1.98 Å. There are two shorter (2.14 Å) and one longer (2.36 Å) Cr(2)-C(2) bond length. In the third Cr site, Cr(3) is bonded in a 4-coordinate geometry to three equivalent C(2) and two equivalent N(1) atoms. There are two shorter (2.09 Å) and one longer (2.46 Å) Cr(3)-C(2) bond length. Both Cr(3)-N(1) bond lengths are 2.02 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded to two equivalent Cr(1) and four equivalent Cr(2) atoms to form CCr6 octahedra that share corners with two equivalent N(1)Cr6 octahedra and edges with two equivalent C(1)Cr6 octahedra. The corner-sharing octahedral tilt angles are 55°. In the second C site, C(2) is bonded in a 8-coordinate geometry to two equivalent Cr(1), three equivalent Cr(2), and three equivalent Cr(3) atoms. N(1) is bonded to two equivalent Cr(1) and four equivalent Cr(3) atoms to form NCr6 octahedra that share corners with two equivalent C(1)Cr6 octahedra and edges with two equivalent N(1)Cr6 octahedra. The corner-sharing octahedral tilt angles are 55°.