Diffusion pathways determination of new Mo6 cluster-based protonic conductors by high-resolution neutron powder diffraction
Inorganic Mo6 cluster compounds exhibit a wide range of physical properties such as superconductivity, magnetism, luminescence, thermoelectricity, and ionic mobility. Recently, electrochemical impedance spectroscopy results highlight hydrogen mobility in both (H)2[Mo6X8(OH)6].12H2O (X = Cl, Br) and the new cluster compound (H)4[Mo6Br6S2(OH)6].12H2O, supported by ab initio molecular dynamics simulations. The analogous deuterium compounds are also synthesized. Unfortunately, the determination of the diffusion pathways of hydrogen/deuterium atoms in these new protonic conductors using the bond-valence sum method cannot be done without an exact knowledge of the crystal structure of these materials, especially atomic positions, site occupancies and displacement parameters of hydrogen/deuterium atoms. For these reasons, high resolution neutron powder diffraction data are needed to determine accurately the crystal structure in order to analyze the hydrogen/deuterium diffusion pathways. This work is part of the Ph.D. of Gilles Daigre.
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LEMOINE Pierric; CORDIER Stephane; DAIGRE Gilles; HERNANDEZ Olivier; NASSIF Vivian and SCIORTINO Flavien. (2018). Diffusion pathways determination of new Mo6 cluster-based protonic conductors by high-resolution neutron powder diffraction. Institut Laue-Langevin (ILL) doi:10.5291/ILL-DATA.5-23-700
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