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The spin Hamiltonian anisotropic g factors g ∥  and g ⊥  and the local structures of the Ni 3+  centers I and II in KTaO 3  are theoretically investigated by using the perturbation formulas of the spin Hamiltonian parameters for 3d 7  ions in tetragonally distorted octahedrons and dodecahedrons. By analyzing the electron paramagnetic resonance data of the studied systems, the centers I and II can be attributed to Ni 3+  ions occupying octahedral Ta 5+  (associated with a nearest-neighbour oxygen vacancy V O  along the C 4  axis) and the dodecahedral K +  (associated with a nearest-neighbour interstitial oxygen O I  along the C 4  axis) sites, respectively. Based on these studies, it is found that at the center I the impurity Ni 3+  is displaced away from V O  by ΔZ I  ≈ −0.31(2) Å along the C 4  axis. At the center II a large off-center displacement, ΔZ II  ≈ 1.12(2) Å , towards the O I  along the C 4  axis is obtained, due to Ni 3+ -O I  covalent bonding.

Investigation of the Spin Hamiltonian Parameters and the Local Structure of Two Ni 3+ Centers in KTaO 3