The solution of Eu3+ ions was analyzed by using a defect simulation technique. The new relaxed positions of the nearest-neighbor fluoride ions, with respect to the central Eu3+ ion, were used to calculate the crystal-field parameters. The set of non-zero crystal-field components showed that the symmetry of the central ion was C2h. The Eu3+ ion, dissolved in the matrix, thus generated a new site with a symmetry that was not usually found in the perovskite family. This explained the reported emission characteristics of the Eu3+ ion. It was found that the solution energy for Eu3+ was highly positive; thus indicating that the substitution of Eu3+ at Ba2+ sites had a low probability and why the observed emission intensities were weak.

Predicting the Spectroscopic Behavior of Eu3+ in BaLiF3 via Defect Modelling and Crystal Field Parameter Calculations. M.A.Couto dos Santos, M.E.G.Valerio, R.A.Jackson, J.F.de Lima: Chemical Physics Letters, 2003, 369[1-2], 90-4