Electronic structure and dynamics of low symmetry Cu2+ complexes in kainite-type crystal KZnClSO4.3H2O: EPR and ESE studies

Journal of Magnetic Resonance
S K HoffmannKrzysztof Tadyszak

Abstract

EPR measurements at X-band were performed in the temperature range 4.2-300 K with angular dependence measurements at 77 K for Cu(2+) in KZnClSO(4).3H(2)O. Rigid lattice spin-Hamiltonian parameters are: g(z) = 2.4247, g(y) = 2.0331, g(x) = 2.1535, A(z) = -103 x 10(-4) cm(-1), 63 x 10(-4) cm(-1), and -31 x 10(-4) cm(-1). The parameters were analyzed using MO-theory with the d(x(2)-y(2)) ground state containing admixture of the d(z(2))-state in the rhombic symmetry D(2h). The analysis consistently explained unusual g-factor sequence and relatively small hyperfine splitting anisotropy as the consequence of the mixing and spin density delocalization via excited orbital states. We assigned that Cu(2+) ions substituting host Zn(2+) prefer one of the four structurally different zinc sites where they are coordinated by four water molecules and two SO(4) groups in an distorted octahedron elongated along SO(4)-Cu-SO(4) direction. The distortion is due to the Jahn-Teller effect which is static at low temperatures but becomes dynamic above 20 K with jumps of the Cu(2+) complex between two lowest potential wells. The jumps produce continuous g-factor and hyperfine splitting averaging when temperature increases. This process is discussed in t...Continue Reading

References

May 26, 2001·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·S Dhanuskodi, A P Jeyakumari
May 25, 2005·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·B Deva Prasad RajuC S Sunandana

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Citations

Feb 7, 2015·Journal of Magnetic Resonance·Stanislaw K Hoffmann, Stefan Lijewski

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