Ba₂ScHO₃: H^– Conductive Layered Oxyhydride with H^– Site Selectivity

Abstract

Hydride (H^-) conduction is a new frontier related to hydrogen transport in solids. Here, a new H^- conductive oxyhydride Ba₂ScHO₃ was successfully synthesized using a high-pressure technique. Powder X-ray and neutron diffraction experiments investigated the fact that Ba₂ScHO₃ adopts a K₂NiF₄-type structure with H^- ions preferentially occupying the apical sites, as supported by theoretical calculations. Electrochemical impedance spectra showed that Ba₂ScHO₃ exhibited H^- conduction and a conductivity of 5.2 × 10^-6 S cm^-1 at 300 °C. This value is much higher than that of BaScO₂H, which has an ideal perovskite structure, suggesting the advantage of layered structures for H^- conduction. Tuning site selectivity of H^- ions in layered oxyhydrides might be a promising strategy for designing fast H^- conductors applicable for novel electrochemical devices.