ISIS Neutron and Muon Source Data Journal

Identifying interstitial oxide in a new melilite compound

Abstract: We have recently developed a computational method to accelerate inorganic materials discovery by identifying compositions that are likely to yield new compounds. To demonstrate the method, we have identified a small region of the Sr-Y-Ca-Ga-O phase field and discovered two new compounds with two new structures within it. This work is currently in revision at Nature. As a response to initial reviews, we have successfully modified one of our new compounds (a structural derivative of melilite) to enhance its oxide ion conductivity, in an attempt to demonstrate that our route may lead to new functional materials. We wish to collect neutron powder diffraction on the modified melilite to identify the interstitial oxide ions that provide the ionic conductivity, and hence underpin our physical observations with structural understanding, to form a key part of the revised manuscript.

Principal Investigator: Dr Matthew Rosseinsky
Local Contact: Dr Ronald Smith
Experimenter: Dr John Claridge
Experimenter: Dr Michael Pitcher
Experimenter: Mr William Thomas

DOI: 10.5286/ISIS.E.RB1700043

ISIS Experiment Number: RB1700043

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 Matthew Rosseinsky et al; (2017): Identifying interstitial oxide in a new melilite compound, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB1700043

Data is released under the CC-BY-4.0 license.