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In situ experimental evidence for a nonmonotonous structural evolution with composition in the molten LiF-ZrF$$_4$$ system

Pauvert, O.*; Zanghi, D.*; Salanne, M.*; Simon, C.*; Rakhamatullin, A.*; Matsuura, Haruaki*; Okamoto, Yoshihiro ; Vivet, F.*; Bessada, C.*

The structure of the molten LiF-ZrF$$_4$$ system up to 50 mol% ZrF$$_4$$ was investigated by combining high-temperature nuclear magnetic resonance (NMR) and extended X-ray absorption fine structure (EXAFS) experiments with molecular dynamics (MD) calculations. $$^{91}$$Zr high-temperature NMR experiments give an average coordination of 7 for the zirconium ion on all domains of composition. MD simulations, in agreement with EXAFS experiments at the K-edge of Zr, provide evidence for the coexistence of three different Zr-based complexes, [ZrF$$_6$$]$$^{2-}$$, [ZrF$$_7$$]$$^{3-}$$, and [ZrF$$_8$$]$$^{4-}$$, in the melt.

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Category:Chemistry, Physical

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