Investigations of the EPR Parameters and Local Lattice Structure for the Rhombic Cu2+ Centre in TZSH Crystal

Abstract

Abstract The electron paramagnetic resonance (EPR) parameters [i.e. g factors g i (i=x, y, z) and hyperfine structure constants A i ] and the local lattice structure for the Cu2+ centre in Tl2Zn(SO4)2·6H2O (TZSH) crystal were theoretically investigated by utilising the perturbation formulae of these parameters for a 3d9 ion under rhombically elongated octahedra. In the calculations, the admixture of d orbitals in the ground state and the ligand orbital and spin-orbit coupling interactions are taken into account based on the cluster approach. The theoretical EPR parameters show good agreement with the observed values, and the Cu2+–H2O bond lengths are obtained as follows: R x ≈1.98 Å, R y ≈2.09 Å, R z ≈2.32 Å. The results are discussed.