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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.
X-ray photoemission measurements of CuF2 are presented.
Results are reported from SDCI and CPF ab initio computations for the ground and low-lying states of CuF2 and CuCl2. A large Gaussian basis set with functions up to the g level is employed, and the results are presented in tables and characterized in detail. Particular attention is given to the bond distances and force constants for the ligand-field states and the bond distances for the charge-transfer states. Good agreement is obtained between the CPF and SDCI values and with published experimental data.
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.
By the use of fractional factorials, paths of steepest ascent and direct comparison experimentation, performance characteristics of the CuF2/LiAsF6-MF/Li electrochemical system were optimized under conditions of temperature environment, discharge rate, active stand, and use of anhydrous cathodes. Two hundred ampere-hours/lb of CuF2 and 600 watt-hours/lb of CuF2 were achieved in anhydrous cells at plus 40 C and at a discharge rate of 10 ma sq cm. Electrical performance is primarily altered by temperature and discharge rate; however, other factors such as cathode water content, cathode conductor content, separator thickness, and the use of SO2 gas also have significant effects.