Determination of the sites of Fe atoms in Fe-substituted Mn₁₂

In this paper neutron diffraction experiments were performed for Fe-substituted Mn₁₂ in order to determine the sites of Fe atoms. The results of structure refinements for the sample with our accessed highest Fe content showed that all Fe atoms occupied Mn(3) sites in the Mn₁₂ skeleton. The x-ray absorption fine structure experiments as well as multiple scattering simulations gave the same result. Thus we concluded that Fe atoms only occupied Mn(3) sites. This conclusion also means that Fe-substituted Mn₁₂ series only includes the four single-molecule magnets of Mn_12-xFe_xO₁₂(CH₃COO)₁₆(H₂O)₄\cdot 2CH₃COOH\cdot 4H₂O (x = 1, 2, 3, and 4), denoted by Mn₁₁Fe₁, Mn₁₀Fe₂, Mn₉Fe₃, and Mn₈Fe₄, respectively.