Local lattice structure of Mn2+ ions in (MnO6)10− coordination complex: Complete diagonalization of d5 ions in a trigonal ligand field

A detailed theoretical method for studying the local lattice structure of Mn2+ ions in (MnO6)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 d5 configuration ions in a trigonal ligand field are constructed. By diagonalizing the complete energy matrices, the local structure distortion of Mn2+ ions in A(C11H12ON2)6(ClO4)2:Mn2+ (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.