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Crystal structures and proton dynamics in potassium and cesium hydrogen bistrifluoroacetate salts with strong symmetric hydrogen bonds

A. Cousson·J. F. R. Archilla·J. Tomkinson·F. Fillaux
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Abstract

The crystal structures of potassium and cesium bistrifluoroacetates were determined at room temperature and at 20 K and 14 K, respectively, with the single crystal neutron diffraction technique. The crystals belong to the I2/a and A2/a monoclinic space groups, respectively, and there is no visible phase transition. For both crystals, the trifluoroacetate entities form dimers linked by very short hydrogen bonds lying across a centre of inversion. Any proton disorder or double minimum potential can be rejected. The inelastic neutron scattering spectral profiles in the OH stretching region between 500 and 1000 cm^{-1} previously published [Fillaux and Tomkinson, Chem. Phys. 158 (1991) 113] are reanalyzed. The best fitting potential has the major characteristics already reported for potassium hydrogen maleate [Fillaux et al. Chem. Phys. 244 (1999) 387]. It is composed of a narrow well containing the ground state and a shallow upper part corresponding to dissociation of the hydrogen bond.

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A. Cousson, J. F. R. Archilla, J. Tomkinson, F. Fillaux. 2004-12-24. Crystal structures and proton dynamics in potassium and cesium hydrogen bistrifluoroacetate salts with strong symmetric hydrogen bonds. https://doi.org/10.1063/1.2927353

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