Keywords
bond length
DFT
electron density at the iron nucleus
ferrate.
Fev
Fevi
Fevii
interatomic distance
iron in high oxidation state
isomer shift
Mössbauer spectroscopy
valence
Abstract
The 57Fe Mossbauer isomer shift is not directly related to the oxidation state of iron, and therefore the evaluation of the oxidation state of iron from the isomer shift is problematic. The oxidation state affects the isomer shift only to the extent that it affects the Fe-X bond lengths. The isomer shift can be estimated based on the average Fe-X interatomic distance.
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