Studies on the G Factors and Superhyperfine Parameters of the Tetragonal [Fe(CN)4·(CN)Cl]5–Group in NaCl

Abstract

The g factors and superhyperfine parameters of the tetragonal [Fe(CN)4·(CN)Cl]5 group in NaCl are theoretically investigated from the perturbation formulas of these parameters for a tetragonally elongated octahedral low spin (S=1/2) 3d7 cluster. This center is ascribed to the substitutional Fe+ on host Na+ site associated with one of the axial ligands CN– replaced by Cl–. Since the crystal-fields arising from the axial Cl– and CN– ions are weaker than those of the four planar CN–, the impurity center is characterized as the tetragonally elongated octahedron. The calculated g factors and superhyperfine parameters show reasonable agreement with the measured values. The results are discussed.