CuI2N6 crystallizes in the cubic Fm-3m space group. Cu(1) is bonded to six equivalent N(1) atoms to form CuN6 octahedra that share faces with eight equivalent I(1)N12 cuboctahedra. N(1) is bonded in a single-bond geometry to one Cu(1) and four equivalent I(1) atoms. I(1) is bonded to twelve equivalent N(1) atoms to form IN12 cuboctahedra that share corners with twelve equivalent I(1)N12 cuboctahedra, faces with six equivalent I(1)N12 cuboctahedra, and faces with four equivalent Cu(1)N6 octahedra.
CuI2N6 crystallizes in the cubic Fm-3m space group. Cu(1) is bonded to six equivalent N(1) atoms to form CuN6 octahedra that share faces with eight equivalent I(1)N12 cuboctahedra. All Cu(1)-N(1) bond lengths are 1.86 Å. N(1) is bonded in a single-bond geometry to one Cu(1) and four equivalent I(1) atoms. All N(1)-I(1) bond lengths are 2.66 Å. I(1) is bonded to twelve equivalent N(1) atoms to form IN12 cuboctahedra that share corners with twelve equivalent I(1)N12 cuboctahedra, faces with six equivalent I(1)N12 cuboctahedra, and faces with four equivalent Cu(1)N6 octahedra.