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The local structures and electron paramagnetic resonance (EPR) parameters (the  g  factors  g    i    and the hyperfine structure constants  A    i   , with  i  =  x ,  y ,  z ) of the V 4+  and Cu 2+  centers in WO 3  were theoretically investigated based on the perturbation formulas of the EPR parameters for 3d 1  and 3d 9  ions under rhombically compressed and elongated octahedra, respectively. In these formulas, the adopted crystal-field parameters (CFPs) are obtained from the superposition model which enables connection of the CFPs and hence the EPR parameters to the rhombic distortion. Based on the calculations, the impurity-ligand distances of the studied [VO 6 ] 8−  (or [CuO 6 ] 10− ) cluster are found to suffer the axial compression (or elongation)  δz  of about 0.098 Å (or 0.132 Å) along the  z -axis, and the additional planar bond length variation  δr  (≈0.052 or 0.047 Å) along  x-  and  y- axis, respectively, due to the Jahn–Teller (JT) effect.

A comparative study on the local structures of the V 4+ and Cu 2+ centers in WO 3