Co(N2I)3 crystallizes in the cubic Fm-3m space group. Co(1) is bonded to six equivalent N(1) atoms to form CoN6 octahedra that share corners with six equivalent I(1)N6 octahedra and faces with eight equivalent I(2)N12 cuboctahedra. The corner-sharing octahedra are not tilted. N(1) is bonded in a distorted linear geometry to one Co(1), one I(1), and four equivalent I(2) atoms. There are two inequivalent I sites. In the first I site, I(1) is bonded to six equivalent N(1) atoms to form IN6 octahedra that share corners with six equivalent Co(1)N6 octahedra and faces with eight equivalent I(2)N12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second I site, I(2) is bonded to twelve equivalent N(1) atoms to form IN12 cuboctahedra that share corners with twelve equivalent I(2)N12 cuboctahedra, faces with six equivalent I(2)N12 cuboctahedra, faces with four equivalent Co(1)N6 octahedra, and faces with four equivalent I(1)N6 octahedra.
Co(N2I)3 crystallizes in the cubic Fm-3m space group. Co(1) is bonded to six equivalent N(1) atoms to form CoN6 octahedra that share corners with six equivalent I(1)N6 octahedra and faces with eight equivalent I(2)N12 cuboctahedra. The corner-sharing octahedra are not tilted. All Co(1)-N(1) bond lengths are 1.91 Å. N(1) is bonded in a distorted linear geometry to one Co(1), one I(1), and four equivalent I(2) atoms. The N(1)-I(1) bond length is 2.08 Å. All N(1)-I(2) bond lengths are 2.82 Å. There are two inequivalent I sites. In the first I site, I(1) is bonded to six equivalent N(1) atoms to form IN6 octahedra that share corners with six equivalent Co(1)N6 octahedra and faces with eight equivalent I(2)N12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second I site, I(2) is bonded to twelve equivalent N(1) atoms to form IN12 cuboctahedra that share corners with twelve equivalent I(2)N12 cuboctahedra, faces with six equivalent I(2)N12 cuboctahedra, faces with four equivalent Co(1)N6 octahedra, and faces with four equivalent I(1)N6 octahedra.