Abstract
The spin Hamiltonian parameters g‖ and g⊥ and the hyperfine structure constants A‖ and A⊥ of a tetragonal VO2+ center in (NH4)2SbCl5 are investigated, using the perturbation formulas for a 3d1 ion in tetragonally compressed octahedra. In these formulas, the contributions to the spin Hamiltonian parameters from the s- and p-orbitals as well as the spin-orbit coupling coefficient of the Cl− ligand are taken into account, based on the cluster approach. According to these studies, compression of the ligand octahedra results from the strong axial crystal-fields due to the short V4+-O2− bond in the [VOCl4]2− cluster. The obtained spin Hamiltonian parameters agree well with the experimental data and need fewer adjustable parameters than the previous studies. The covalency of the studied system is also discussed.
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