Structure and proton conduction in CsDSO4 |
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Affiliation: | 1. State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou, Fujian 350108, China;2. State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian, 350002, China;1. College of pharmacy, Jiamusi University, Heilongjiang Province, Jiamusi 154007, China;2. First Affiliated Hospital of Jiamusi University, Heilongjiang Province, Jiamusi 154007, China |
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Abstract: | Caesium hydrogen sulphate is one of the most extensively studied superprotonic conductors with hydrogen bonds. A first order phase transition, from the low conductivity to the high conductivity phase, takes place at 414 K. The crystallographic structure of both phases has been established using high-resolution neutron powder diffraction. Quasielastic neutron scattering has provided information about the spatial and temporal characteristics of proton transport. In the present paper we report the results of reverse Monte Carlo modelling of neutron diffraction (total scattering) data which makes it possible to obtain the diffusion pathways for protons. The results are in good agreement with the qualitative model for proton transport proposed previously; in particular we show clearly that the proton motion is highly correlated with the rotation of the sulphate groups. In the low temperature phase we identify a weak correlation between protons and oxygens on the next-nearest-neighbour sulphate group which increases with temperature and probably drives the phase transition. |
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