Abstract
Perovskite-type oxhydrides such as BaTiO3−xHy exhibit mixed hydride ion and electron conduction and are an
attractive class of materials for developing energy storage devices. However, the underlying mechanism of electric
conductivity and its relation to the composition of the material remains unclear. Here we report detailed insights
into the hydride local environment, the electronic structure and hydride conduction dynamics of barium titanium oxyhydride. We demonstrate that DFT-assisted solid-state NMR is an excellent tool for differentiating between
the different feasible electronic structures in these solids. Our results indicate that upon reduction of BaTiO3 the
introduced electrons are delocalized among all Ti atoms forming a bandstate. Furthermore, each vacated anion site
is reoccupied by at most a single hydride, or else remains vacant. This single occupied bandstate structure persists
at different hydrogen concentrations (y = 0.13−0.31) and a wide range of temperatures (∼ 100−300 K).
Supplementary materials
Title
Supplementary material of “Probing the electronic structure and hydride occupancy of barium titanium oxyhydride through DFT-assisted solid-state NMR”
Description
Additional experimental and computational details, and additional data
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