Theoretical study of EPR spectra for Mn2+ ion in [Mg(H2O)6]SnCl6 single crystal

The relationship between the impurity structures and the electron paramagnetic resonance (EPR) parameters D, (a–F) have been studied by diagonalizing the complete energy matrices for Mn2+ ion in [Mg(H2O)6]SnCl6 single crystal in a trigonal ligand field within a weak-field-representation. It is shown that the local lattice structure around Mn2+ ion in [Mg(H2O)6]SnCl6 exhibits an elongation distortion which is different at 290 K and 77 K. The local structure parameters R = 2.223 ± 0.027 Å, θ = 52.966 ± 0.004° and R = 2.205 ± 0.030 Å, θ = 53.155 ± 0.047° for Mn2+ ion in [Mg(H2O)6]SnCl6 are determined at different temperatures 290 K and 77 K, respectively, and EPR parameters D and (a–F) can also get a satisfactory explanation simultaneously.