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The local lattice distortion at the trigonal Cr 3+  center in BiI3 is theoretically studied by the perturbation formulas of the EPR parameters for a 3d 3  ion in trigonal symmetry, based on the cluster approach. In these formulas the contributions from the s-orbitals of the ligands, which were often ignored, are taken into account. It is found that the local angle β (between the direction of the impurityligand bonding R and the C 3  axis) in the impurity center is smaller than the host angle β H  in the pure crystal. The calculated EPR parameters are improved compared to those in absence of the ligand s-orbital contributions. The local lattice distortion obtained in this work is discussed.

Theoretical Study of the Local Lattice Distortion at the Trigonal Cr 3+ Center in BiI 3