Abstract
A theoretical method for studying the inter-relation between electronic and molecular structure has been proposed by diagonalizing the complete energy matrices for d 5 configuration ion in a trigonal ligand-field. Based on this method, the local lattice distortion of Fe 3+ in AlF 3:Fe 3+ system (AlF 3 is the component of fluoride glasses or is the single crystal) has been studied by considering the second-order and fourth-order EPR parameters D and ( a − F), simultaneously. The results indicate that the local lattice structure around octahedral Fe 3+ center has an expansion distortion whether AlF 3:Fe 3+ is the component of fluoride glasses or Fe 3+ is doped in the AlF 3 single crystal. The expansion distortion may be ascribed to the fact that the radius of Fe 3+ ion is larger than that of Al 3+ ion, and the Fe 3+ ion will push the fluoride ligand outwards, respectively. Furthermore, the thermal expansion coefficient of Fe 3+ in the single crystal AlF 3:Fe 3+ depending on the temperature are reported and some characteristics of it are also analyzed.
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