Structure and dynamics in Mg2+-stabilized γ‑Na3PO4

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dc.contributor.authorCheung, EAen_AU
dc.contributor.authorNguyen, Hen_AU
dc.contributor.authorTang, Hen_AU
dc.contributor.authorStampfl, APJen_AU
dc.contributor.authorAvdeev, Men_AU
dc.contributor.authorMeng, YSen_AU
dc.contributor.authorSharma, Nen_AU
dc.contributor.authorde Souza, NRen_AU
dc.date.accessioned2024-02-29T23:06:50Zen_AU
dc.date.available2024-02-29T23:06:50Zen_AU
dc.date.issued2021-10-20en_AU
dc.date.statistics2024-03-01en_AU
dc.description.abstractIn parallel with advances in the synthesis of solid-state ionic conductors, there is a need to understand the underlying mechanisms behind their improved ionic conductivities. This can be achieved by obtaining an atomic level picture of the interplay between the structure of materials and the resultant ionic diffusion processes. To this end, the structure and dynamics of Mg2+-stabilized rotor phase material γ-Na3PO4, characterized by neutron scattering, are detailed in this work. The Mg2+-stabilized rotor phase is found to be thermally stable from 4 to 650 K. However, signatures of orientational disorder of the phosphate anions are also evident in the average structure. Long-range Na+ self-diffusion was probed by quasi-elastic neutron scattering and subsequently modeled via a jump diffusion matrix with consideration of the phosphate anion rotations. The resultant diffusion model points directly to coupled anion-cation dynamics. Our approach highlights the importance of considering the whole system when developing an atomic level picture of structure and dynamics, which is critical in the rational design and optimization of energy materials. © American Chemical Societyen_AU
dc.format.mediumPrint-Electronicen_AU
dc.identifier.citationCheung, E. A., Nguyen, H., Tang, H., Stampfl, A. P. J., Avdeev, M., Meng, Y. S., Sharma, N., & de Souza, N. R. (2021). Structure and dynamics in Mg2+-stabilized γ‑Na3PO4. Journal of the American Chemical Society, 143(41), 17079-17089. https://doi.org/10.1021/jacs.1c06905en_AU
dc.identifier.issn0002-7863en_AU
dc.identifier.issn1520-5126en_AU
dc.identifier.issue41en_AU
dc.identifier.journaltitleJournal of the American Chemical Societyen_AU
dc.identifier.pagination17079-17089en_AU
dc.identifier.urihttp://dx.doi.org/10.1021/jacs.1c06905en_AU
dc.identifier.urihttps://apo.ansto.gov.au/handle/10238/15505en_AU
dc.identifier.volume143en_AU
dc.languageEnglishen_AU
dc.language.isoenen_AU
dc.publisherAmerican Chemical Societyen_AU
dc.subjectMagnesiumen_AU
dc.subjectIonic conductivityen_AU
dc.subjectScatteringen_AU
dc.subjectAnionsen_AU
dc.subjectCationsen_AU
dc.subjectDiffusionen_AU
dc.subjectElectrolytesen_AU
dc.titleStructure and dynamics in Mg2+-stabilized γ‑Na3PO4en_AU
dc.typeJournal Articleen_AU
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