Determination of the crystalline structure of Mn²⁺:CaZnf₄by EPR and optical spectra of Mn²⁺

Abstract

The fourth-order perturbation formula for the axial field splitting of 6S(d5) in D4h (or D2d) crystal field is derived. According to the formula obtained and the d-orbital theory proposed by Zhao (Zhao et al. 1982), the crystalline structure of Mn2+:CaZnF4 has been determined from EPR and optical spectra data of Mn2+. The results (R=1.93 AA, theta =57 degrees ) are in good agreement with the X-ray data (R=1.93 AA, theta =58.3 degrees ).