Abstract
A detailed theoretical method for studying the local lattice structure of Mn 2+ ions in (MnO 6) 10− coordination complex is presented. Using the ligand field model, the formulas relating the microscopic spin Hamiltonian parameters with the crystal structure parameters are derived. Based on the theoretical formulas, the 252 × 252 complete energy matrices for d 5 configuration ions in a trigonal ligand field are constructed. By diagonalizing the complete energy matrices, the local structure distortion of Mn 2+ ions in A(C 11H 12ON 2) 6(ClO 4) 2:Mn 2+ (A = Ca, Cd, Mg, Co, Pb) systems have been investigated. It is found that the theoretical results are in good agreement with the experimental values.
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