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.
Investigation of disordered oxygen vacancies and coordination environment around Y, Bi and Se in YBi2O3.5+0.5xSe1-xClx
Abstract: Our research programme involves development of the next generation of layered materials for thermoelectric applications. YBi2O3.5+0.5xSe1-xClx (x=0,0.3,0.5,0.7) was synthesized through a systematic computational and experimental investigation involving the prediction of stable layered compounds.Previous neutron diffraction data predicted oxygen vacancies in the material. Our recent DFT calculations have suggested that these oxygen vacancies should have strong local order, with a preference for Y being seven coordinates.We aim to determine the oxygen vacancies which should have strong local order, with a preference for Y being seven coordinates. The preliminary calculation suggested that oxygen vacancies might be disordered due to distortion in the structure. By measuring the total scattering at room temperature, we will see can detailed information about the distribution of these oxygen vacancies and how they influence the local structure, allowing us to understand the coordination environment around yttrium (Y), bismuth (Bi), oxygen (O), and selenium (Se) , providing details on how these atoms are arranged locally, even if the bulk structure is well-defined or disordered.
Principal Investigator: Miss Ammara Safdar
Experimenter: Mr Thomas Lindsay
Experimenter: Dr Quinn Gibson
Local Contact: Professor Paul Henry
DOI: 10.5286/ISIS.E.RB2510573
ISIS Experiment Number: RB2510573
| Part DOI | Instrument | Public release date | Download Link |
|---|---|---|---|
| 10.5286/ISIS.E.RB2510573-1 | POLARIS | 29 May 2028 | 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:
Miss Ammara Safdar et al; (2025): Investigation of disordered oxygen vacancies and coordination environment around Y, Bi and Se in YBi2O3.5+0.5xSe1-xClx, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB2510573
Data is released under the CC-BY-4.0 license.
