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Abstract
The V4+ octahedral center in La3Ga5.5Ta0.5O14 (LGT): V4+ crystal was supposed to be trigonal symmetry in the previous paper, may be because V4+ occupies the trigonal Ga3+octahedral site. By analyzing its spin-Hamiltonian (or EPR) parameters (g factors g//, g⊥and hyperfine structure constants A/, A⊥), we suggest that this V4+ octahedral center (where g// <g⊥) cannot be trigonal (where g// >g⊥), but is a tetragonal one (where g// <g⊥) due to the VO2+ molecular ion occupying the octahedral Ga3+ site (the C4 axis is along the VO bond). Based on this defect model, we calculate the spin-Hamiltonian parameters of the V4+ center in LGT: V4+ crystal from the high-order perturbation formulas resting on the cluster approach (where the one electron basis functions are the molecular orbitals rather than pure d orbitals of central dn ion) for d1 ions in tetragonal octahedral clusters. The calculated results show good agreement with the experimental values, confirming our above defect model. The signs of hyperfine structure constants A// and A⊥ for the tetragonal V4+ octahedral center are also determined. The outcomes are discussed.
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