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CuI2 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one CuI2 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded in a square co-planar geometry to four equivalent I1- atoms. All Cu–I bond lengths are 2.60 Å. I1- is bonded in a linear geometry to two equivalent Cu2+ atoms.
CuI2 is Cyanogen Chloride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one copper iodide molecule. Cu2+ is bonded in a linear geometry to two equivalent I1- atoms. Both Cu–I bond lengths are 2.39 Å. I1- is bonded in a single-bond geometry to one Cu2+ atom.