Modeling zero-field splitting parameters for dopant Mn2+ and Fe3+ ions in anatase TiO2 crystal using superposition model analysis

► Impurity structure for Mn2+ and Fe3+ is firstly investigated through the ZFSPs. ► Both the substitutional and interstitial sites in anatase TiO2 crystal are considered. ► The feasible values of the structural distortions due to dopant ions are determined. ► It is indicated that substitution of both Mn2+ and Fe3+ is likely at the Ti4+ sites.