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Molecular solids of actinide hexacyanoferrate: Structure and bonding

Abstract : The hexacyanometallate family is well known in transition metal chemistry because the remarkable electronic delocalization along the metal-cyano-metal bond can be tuned in order to design systems that undergo a reversible and controlled change of their physical properties. We have been working for few years on the description of the molecular and electronic structure of materials formed with [Fe(CN)$_6$]$^{n-}$ building blocks and actinide ions (An = Th, U, Np, Pu, Am) and have compared these new materials to those obtained with lanthanide cations at oxidation state +III. In order to evaluate the influence of the actinide coordination polyhedron on the three-dimensional molecular structure, both atomic number and formal oxidation state have been varied : oxidation states +III, +IV. EXAFS at both iron K edge and actinide L$_{III}$ edge is the dedicated structural probe to obtain structural information on these systems. Data at both edges have been combined to obtain a three-dimensional model. In addition, qualitative electronic information has been gathered with two spectroscopic tools : UV-Near IR spectrophotometry and low energy XANES data that can probe each atom of the structural unit : Fe, C, N and An. Coupling these spectroscopic tools to theoretical calculations will lead in the future to a better description of bonding in these molecular solids. Of primary interest is the actinide cation ability to form ionic-covalent bonding as 5f orbitals are being filled by modification of oxidation state and/or atomic number.
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https://hal-cea.archives-ouvertes.fr/cea-02473920
Contributor : Thomas Dumas <>
Submitted on : Wednesday, April 1, 2020 - 11:19:01 AM
Last modification on : Wednesday, September 16, 2020 - 4:11:10 PM

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G. Dupouy, T. Dumas, C. Fillaux, D. Guillaumont, P. Moisy, et al.. Molecular solids of actinide hexacyanoferrate: Structure and bonding. IOP Conference Series: Materials Science and Engineering, IOP Publishing, 2010, 9, pp.012026. ⟨10.1088/1757-899X/9/1/012026⟩. ⟨cea-02473920⟩

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