ISIS Neutron and Muon Source Data Journal
This is a page describing data taken during an experiment at the ISIS Neutron and Muon Source. Information about the ISIS Neutron and Muon Source can be found at https://www.isis.stfc.ac.uk.
Vibrational dynamics of indium-substituted barium zirconate oxyhydrides
Abstract: Perovskite type oxyhydrides are a class of hydride-ion (H-) conducting compounds that find applications in for example catalysis and electrochemistry. A recent study [Toriumi et al. Chem. Mater. 34 7389-7401 (2022)] have, somewhat surprisingly, found that barium indate zirconate, BaZr0.5In0.5O2.75, a material which has been studied well in the past due to its proton conductivity in a wet atmosphere, can be converted into an oxyhydride via heating under an hydrogen gas atmosphere. The resulting phase yields a stoichiometry BaZr0.5In0.5O2.25H0.5, with indium present as In(II) and hydrogen present as hydride ions. Here, we propose to investigate the local structure of hydride ions with INS in a series of oxyhydride prepared by hydrogen gas reduction with varying indium content. A particular interesting question surrounds the possible hydride-ion sites in the structure. Rietveld analysis of neutron diffraction data in the previous study yielded two possible hydride-ion sites, i.e. (i) in an oxygen vacancy, or (ii) in an interstitial site. Interestingly, such interstitial hydride ions have never been observed before in oxyhydrides. We therefore propose to directly investigate the local hydride environment using INS.
Principal Investigator: Dr Rasmus Lavén
Experimenter: Mr Hugo Per Gustav Maartensson
Experimenter: Ms Elena Naumovska
Experimenter: Dr Maths Karlsson
Experimenter: Mr Lucas Fine
Local Contact: Dr Jeff Armstrong
DOI: 10.5286/ISIS.E.RB2520514
ISIS Experiment Number: RB2520514
| Part DOI | Instrument | Public release date | Download Link |
|---|---|---|---|
| 10.5286/ISIS.E.RB2520514-1 | TOSCA | 12 March 2029 | Download |
Publisher: STFC ISIS Neutron and Muon Source
Data format: RAW/Nexus
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Data Citation
The recommended format for citing this dataset in a research
publication is as:
[author], [date], [title], [publisher],
[doi]
For Example:
Dr Rasmus Lavén et al; (2026): Vibrational dynamics of indium-substituted barium zirconate oxyhydrides , STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB2520514
Data is released under the CC-BY-4.0 license.
