Investigating local structure of Fe3+ ion doped into fluoroelpasolite crystals studied by EMR

Theoretical analysis is carried out to investigate the characteristics of the local environment around paramagnetic centers formed by Fe3+ ions in fluoroelpasolite crystals. All cation sites in the structure of these crystals are taken into consideration to be substituted by a Fe3+ ion. The modeling of the zero-field splitting parameters for Fe3+ ions located at the substitutional sites is achieved using several modeling approaches through superposition model. The results presented here provide theoretical interpretation of available electron magnetic resonance data.