Using the superposition model in conjunction with our crystal field analysis package recently developed for 3d ions doped at arbitrary low symmetry sites in crystals, the energy levels and statevectors have been predicted within the whole 3d³ configuration of Cr³⁺ at the four possible triclinic sites in kyanite (Al₂O₃∶SiO₂). The values of the ground state zero-field splitting for each of the four Al sites are evaluated. The splittings of the lower excited state ²E as well as the admixture of ⁴T₂ state into ²E have also been determined. The predicted results are compared with the available experimental data on the four possible, but so far not uniquely identified, substitutional Cr³⁺ sites in kyanite thus enabling correlation of the spectroscopic properties and substitutional sites. Copyright © 1994 Springer-Verlag.
CitationYeung, Y. Y., Qin, J., Chang, Y. M., & Rudowicz, C. (1994). Correlation of spectroscopic properties and substitutional sites of Cr³⁺ in aluminosilicates: I. kyanite. Physics and Chemistry of Minerals, 21(8), 526-531. doi: 10.1007/BF00203927
- Crystal field
- Spectroscopic property