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Ion specific effects on the structure of molten AF-ZrF$$_4$$ systems (A$$^+$$ = Li$$^+$$, Na$$^+$$, and K$$^+$$)

Pauvert, O.*; Salanne, M.*; Zanghi, D.*; Simon, C.*; Reguer, S.*; Thiaudi$`e$re, D.*; Okamoto, Yoshihiro ; Matsuura, Haruaki*; Bessada, C.*

The structure of molten AF-ZrF$$_4$$ system (A$$^+$$=Li$$^+$$, Na$$^+$$, K$$^+$$) is studied using EXAFS spectroscopy with molecular dynamics simulations. From the Zr$$^{4+}$$ solvation shell point of view, we observe a progressive stabilization of the 7-fold and then of the 6-fold coordinated complexes when passing from Li$$^+$$ to Na$$^+$$ and K$$^+$$ as a "counterion". Particular attention is given to the systems consisting of 35 mol% of ZrF$$_4$$. At that particular composition, the ZrF$$_6$$$$^{2-}$$ complex predominates largely whatever the nature of the alkali. The calculated vibrational properties of this complex are in excellent agreement with a previous Raman spectroscopy experiment on molten KF-ZrF$$_4$$. The most important differences are observed for the lifetime of these octahedral units. On a larger scale, an intense first sharp diffraction peak is observed for the Zr$$^{4+}$$-Zr$$^{4+}$$ partial structure factor, which can be attributed to the correlations between the octahedral units formed.

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Category:Chemistry, Physical

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