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CuF2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two CuF2 sheets oriented in the (0, 0, 1) direction. Cu2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Cu–F bond lengths are 1.87 Å. F1- is bonded in a linear geometry to two equivalent Cu2+ atoms.
CuF2 is zeta iron carbide-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded to six equivalent F1- atoms to form a mixture of corner and edge-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Cu–F bond distances ranging from 1.95–2.27 Å. F1- is bonded in a distorted trigonal planar geometry to three equivalent Cu2+ atoms.
CuF2(PbO)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two CuF2 sheets oriented in the (0, 0, 1) direction and two PbO sheets oriented in the (0, 0, 1) direction. In each CuF2 sheet, Cu2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Cu–F bond lengths are 2.02 Å. F1- is bonded in a linear geometry to two equivalent Cu2+ atoms. In each PbO sheet, Pb2+ is bonded in a 8-coordinate geometry to four equivalent O2- atoms. All Pb–O bond lengths are 2.35 Å. O2- is bonded to four equivalent Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra.