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• W2315906075 abstract "The structure of AF-ZrF(4) system (A(+) = Li(+), Na(+), K(+)) compounds in the liquid state is studied using an approach combining EXAFS spectroscopy with molecular dynamics simulations. A very good agreement is observed between the two techniques, which allows us to propose a quantitative description of the liquids. 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, which increases importantly with the size of the monovalent cation. 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." @default.
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• W2315906075 date "2011-07-01" @default.
• W2315906075 modified "2023-10-18" @default.
• W2315906075 title "Ion Specific Effects on the Structure of Molten AF-ZrF₄ Systems (A⁺ = Li⁺, Na⁺, and K⁺)" @default.
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• W2315906075 doi "https://doi.org/10.1021/jp203137h" @default.
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• W2315906075 hasPublicationYear "2011" @default.
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