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Local structures and electron paramagnetic resonance (EPR) parameters ( g  factors  g    x   ,  g    y   , and  g    z   ) for the substitutional Ti 3+  and W 5+  centers in stishovite are theoretically investigated by using the high-order perturbation formulas of these parameters for a d 1  ion in rhombically compressed octahedra. In the calculation formulas, the related molecular orbital coefficients are obtained from the cluster approach, and the relevant crystal-field (CF) parameters are determined from the superposition model, which enables to connect these CF parameters and, hence, the studied  g  factors with the local structures of the Ti 3+  and W 5+  centers in stishovite. Based on the calculations, the impurity–ligand bond lengths parallel and perpendicular to the  C  2 -axis are found to be  R ′ ||  (≈1.751 and 1.717 Å) and  R ′ ⊥  (≈1.788 and 1.806 Å) with the planar bond angles  θ ′ (≈89.0° and 88.2°) for the studied [TiO 6 ] 9−  and [WO 6 ] 7−  clusters, respectively. The calculated results are in good agreement with the experimental data, and the validity of the results is discussed.

Investigations on the EPR parameters and local structures for the substitutional Ti 3+ and W 5+ centers in stishovite