Abstract
Novel copper cadmium selenite chloride has been synthesized via vapor transport reaction as well as by solid state process. CdCu2(SeO3)2Cl2 crystallizes in a monoclinic space group I2/a with cell constants a = 7.8057(3) Å, b = 9.6036(4) Å, c = 10.7817(5) Å and β = 102.362(4)°, Z = 4. Its crystal structure can be described as an open channel three-dimensional framework, formed by [CdO2Cl4] and [CuO4Cl2] polyhedra interconnected by pyramidal SeO3 groups. The copper polyhedra form magnetically isolated dimers with a spin gap Δ = 38.7 ± 0.8 meV, as defined from magnetic susceptibility measurements. The electron band gap estimated by diffuse reflectance method Eg = 2.82 ± 0.02 eV is in agreement with the yellow-green color of the substance. Density functional theory provides the values of electron (2.4 eV) and spin (36.6 meV) gaps consistent with experimental observations.
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