EPR theoretical study of hydrostatic pressure and temperature dependence of local lattice structure for [Mn(H2O)6]2+ octahedral complex in the Zn(BF4)2 · 6H2O:Mn2+ system

The effect of hydrostatic pressure and temperature on the local molecular structure for Mn2+ ions in the Zn(BF4)2 · 6H2O:Mn2+ system have been investigated by diagonalizing the complete energy matrices for a d5 configuration ion in a trigonal ligand-field. By simulating the EPR parameters D and (a − F), the local lattice structure parameters R and θ under different conditions have been determined. The results show that the local lattice structure of the [Mn(H2O)6]2+ octahedron has a compressed distortion with increasing the pressure, and a elongated distortion with the temperature rising. Moreover, the electronic transition energies for Mn2+ ions in the Zn(BF4)2 · 6H2O crystal at 293 K are reported for the first time.