Abstract
The energy levels of MnO 9−6 clusters, with D 4h approximated and C 2v actual symmetry of the M 1 site of Mn3+-bearing andalusite, are calculated using the multiple scattering method. The energies of the electronic d-d transition of Mn3+ in the clusters with D 4h symmetry are calculated to be 6,000–7,000 cm−1 (5 B 1g → 5 A 1g ), ∼18,000 cm−1 (5 B 1g → 5 B 2g ) and ∼19,000 cm−1 (5 B 1g → 5 E g ). Apart from a splitting of the 5 E g -level into two levels separated by 300–350 cm−1, no significant changes of these transition energies are noted for the corresponding cluster with C 2v symmetry. The calculated transition energies give a good fit to the structure of the optical absorption spectra of Mn3+-bearing andalusites and support recent assignments of the major absorption bands observed in these spectra.
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Kai, A.T., Larsson, S. & Hålenius, U. The electronic structure and absorption spectrum of MnO 9−6 octahedra in manganian andalusite. Phys Chem Minerals 6, 77–84 (1980). https://doi.org/10.1007/BF00308396
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DOI: https://doi.org/10.1007/BF00308396