Local structure and EPR studies of octahedral (MnO6)2+ cluster in the series of zinc fluoride hexahydrate

The EPR zero-field splitting of Mn2+ ions doped in single crystals of zinc fluoride hexahydrate series is studied by diagonalizing the complete energy matrices for d5 configuration ions in a trigonal ligand field. By simulating the EPR parameters D and (a − F) simultaneously, the local structure parameters R = 2.252 Å, θ = 52.6006° for ZnTiF6 · 6H2O:Mn2+, R = 2.266 Å, θ = 52.5466° for ZnGeF6 · 6H2O:Mn2+, and R = 2.226 Å, θ = 52.9195° for ZnNbOF5 · 6H2O:Mn2+ are determined, respectively, in which R is the Mn–O bond length and θ is the angle between the Mn–O bond length and C3 axis. From our calculations, it is found that when Mn2+ doped in the isomorphous crystals there have a similar local distortion.