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The Refined Structure of ThS2 and the Implications on the Superposition Model Analysis of ThS2: Gd3+ Spin Hamiltonian Parameters

The crystal structure of ThS2 has been refined starting from single crystal diffractometry data. The accurate determination of the positional parameters allows us to reexamine the SPM analysis of the second degree crystal field parameters for Gd3+ in ThS2 matrix. The fitting of the EPR data is still possible by means of a suitable two exponents power law for the intrinsic parameter only if the substitutional Gd3+ ion displaces in the mirror (bc) plane with respect to the undistorted Th4+ site. The resulting increase of the mean metal-ligand distances agrees with the expected expansion of the ligand cage around the trivalent Gd ion. The applicability of the proposed method to examine the impurity induced distortions in an host crystal is discussed too.