Probing the electronic structure and hydride occupancy in barium titanium oxyhydride through DFT-assisted solid-state NMR

22 September 2022, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


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).


solid-state NMR
Knight shifts
Quadrupolar interactions
Ion conduction

Supplementary materials

Supplementary material of “Probing the electronic structure and hydride occupancy of barium titanium oxyhydride through DFT-assisted solid-state NMR”
Additional experimental and computational details, and additional data


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