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Theoretical investigation on the presence of different iron sites in RbMn[Fe(CN)6]·H2O

By Reshmi Kurian and Michael Filatov


The 57Fe electron contact densities and the corresponding Mössbauer isomer shifts of RbMn[Fe(CN)6]·H2O are calculated with the use of ab initio wavefunction methods and double hybrid density functional method. The theoretical analysis of possible origin of the two slightly different signals in the Mössbauer spectra observed at 293 K and 50 K is carried out. The measured differences of 0.083 - 0.105 mm/s between the high-temperature and low-temperature phases can be attributed to the different oxidation states of iron: the iron is in FeIII oxidation state in the high temperature phase and FeII state in the low temperature phase. The smaller isomer shift differences of 0.012 - 0.034 mm/s occurring in both high temperature and low temperature structures can be attributed to different distributions of the RbI ions within the unit cell of RbMn[Fe(CN)6]·H2O.

Year: 2010
DOI identifier: 10.1088/1742-6596/217/1/012012
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