3 years ago

Effect of cationic substitution on the double-well hydrogen-bond potential in [K1−x(NH4)x]3H(SO4)2 proton conductors: a single-crystal neutron diffraction study

Effect of cationic substitution on the double-well hydrogen-bond potential in [K1−x(NH4)x]3H(SO4)2 proton conductors: a single-crystal neutron diffraction study
R. Chitra, E. V. Selezneva, R. R. Choudhury, I. P. Makarova
The structure of the mixed crystal [K1−x(NH4)x]3H(SO4)2 as obtained from single-crystal neutron diffraction is compared with the previously reported room-temperature neutron structure of crystalline K3H(SO4)2. The two structures are very similar, as indicated by the high value of their isostructurality index (94.8%). It was found that the replacement of even a small amount (3%) of K+ with NH4+ has a significant influence on the short strong hydrogen bond connecting the two SO42− ions. Earlier optical measurements had revealed that the kinetics of the superionic transition in the solid solution [K1−x(NH4)x]3H(SO4)2 are much faster than in K3H(SO4)2; this reported difference in the kinetics of the superionic phase transition in this class of crystal is explained on the basis of the difference in strength of the hydrogen-bond interactions in the two structures.Single-crystal neutron diffraction was performed on [K1−x(NH4)x]3H(SO4)2 in order to obtain the exact hydrogen-bonding network. A correlation between the kinetics of the superprotonic phase transition in the crystalline state and hydrogen-bond strength is described.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1107/S2052520617008642

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