Theoretical investigation of local lattice structure of the tetragonal FeF5O cluster in KMgF3:Fe3+ crystal

The relationship between the electronic and molecular structure has been established based on the complete energy matrices for a 3d5 configuration ion in a tetragonal ligand-field. By diagonalizing the complete energy matrices, the zero-field splitting parameters and the local lattice structure of the tetragonal FeF5O cluster in KMgF3:Fe3+ crystal have been studied. The distortion of local lattice distortion structure parameters ΔR1 = 0.10464 Å and ΔR2 = 0.10094 Å are determined. Simultaneously, the local lattice structure parameters R1 = 1.88936 Å and R2 = 1.89306 Å, which reflect the interactions between impurity and crystal lattice, are determined from our calculation.