Local coordination and vibrational properties of hydride-ions in peculiar perovskite oxyhydrides

DOI

This proposal requests 5 days on TOSCA with the aim to investigate the compositional dependence (x) of the local coordination and vibrational properties of the novel class of hydride-ion conducting perovskite oxyhydrides BaTiO3-xHx (x = 0, 0.1, 0.2, 0.3, 0.4, 0.5, and 0.6), including one deuterated equivalent (BaTiO2.4D0.6). The results will be correlated/compared with the corresponding Raman/IR spectra, to be measured in our home laboratory, as well as with results obtained from first-principles phonon calculations. The combination of results should provide detailed information regarding the structure and hydride-ion vibrational dynamics in perovskite oxyhydrides and hence increase our understanding of these materials. In particular, the results should help in the analysis of future QENS studies targeted at elucidating the hydride-ion dynamics on a local- to intermediate length-scale.

Identifier
DOI https://doi.org/10.5286/ISIS.E.60487330
Metadata Access https://icatisis.esc.rl.ac.uk/oaipmh/request?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:icatisis.esc.rl.ac.uk:inv/60487330
Provenance
Creator Dr Maths Karlsson; Mrs Carin Eklof-Osterberg; Dr Ulrich Haussermann; Professor Stewart Parker
Publisher ISIS Neutron and Muon Source
Publication Year 2018
Rights CC-BY Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/
OpenAccess true
Contact isisdata(at)stfc.ac.uk
Representation
Resource Type Dataset
Discipline Chemistry; Natural Sciences; Physics
Temporal Coverage Begin 2015-04-26T16:07:49Z
Temporal Coverage End 2015-05-01T08:00:00Z