Publication date: 10th April 2024
Introducing structural or compositional disorder within solid electrolytes is a common practical strategy for increasing their ionic conductivity. Dual cation (M, Sn)F2 fluorites have been proposed to exhibit two forms of disorder within their cationic host frameworks: occupational disorder between cations and orientational disorder of Sn(II) stereoactive lone pairs. To understand these two forms of disorder and their effect on fluoride-ion conductivity, we have performed a joint experimental and computational study of the exemplar cubic-BaSnF4, using X-ray diffraction, 119Sn Mössbauer spectroscopy, 19F NMR spectroscopy, and ab initio molecular dynamics simulations. We find that cubic-BaSnF4 shows extreme intrinsic fluoride-ion disorder, where 1/3 of fluoride ions occupy interstitial sites, with this disorder a consequence of repulsion between Sn lone pairs and fluoride ions. We also identify highly inhomogeneous fluoride-ion dynamics, where fluoride ions in Sn-rich environments are significantly more mobile than those in Ba-rich environments. Our simulations reveal that the Sn lone pairs dynamically reorient on a ps timescale, and that this lone-pair dynamics is coupled to the dynamics of local fluoride ions. These results illustrate how different forms of host-framework disorder can interact in an exemplar solid electrolyte to give complex mobile-ion dynamics, and highlight the important role of Sn(II) lone pair dynamics in this solid electrolyte.
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