Visualizing lithium ions in the crystal structure of Li3PO4 by in situ neutron diffraction

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dc.contributor.authorManawan, Men_AU
dc.contributor.authorKartini, Een_AU
dc.contributor.authorAvdeev, Men_AU
dc.date.accessioned2021-12-23T02:24:22Zen_AU
dc.date.available2021-12-23T02:24:22Zen_AU
dc.date.issued2021-10en_AU
dc.date.statistics2021-12-21en_AU
dc.descriptionEdited by H.E. A. Brand, Australian Synchrotron.en_AU
dc.description.abstractLi3PO4 is known to demonstrate Li+ ionic conductivity, making it a good candidate for solid electrolytes in all-solid batteries. Understanding the crystal structure and its connection to Li+ diffusion is essential for further rational doping to improve the ionic transport mechanism. The purpose of this study is to investigate this mechanism using anisotropic displacement parameters (ADPs), nuclear density distribution and bond valence mapping. In situ neutron powder diffraction experiments have been performed using the high-resolution powder diffractometer ECHIDNA at the OPAL reactor, Australian Centre for Neutron Scattering, Australian Nuclear Science and Technology Organisation, NSW, Australia. The ADPs and nuclear density distribution were determined from the analysis of neutron diffraction data using the Rietveld method, whereas the bond valence map was calculated from the refined structure. The crystal structure remained unchanged as the temperature was increased (3, 100, 300 and 400 K). However, the ADPs show a greater increase in anisotropy in the a and b axes compared with the c axis, indicating the tendency of the ionic movement. By combining nuclear density distribution and bond valence mapping, the most likely lithium-ion diffusion in the crystal structure can be visualized. © International Union of Crystallographyen_AU
dc.description.sponsorshipThis work is financially supported by the Ministry of Research Technology and Higher Education through the Research Grant of National Innovation System Consortium (INSINAS) (contract Nos. RT-2016-0650 and IRPK-076-2017).en_AU
dc.identifier.citationManawan, M., Kartini, E. & Avdeev, M. (2021). Visualizing lithium ions in the crystal structure of Li3PO4 by in situ neutron diffraction. Journal of Applied Crystallography, 54(5), 1409-1415. doi:10.1107/S1600576721008700en_AU
dc.identifier.issn1600-5767en_AU
dc.identifier.issue5en_AU
dc.identifier.journaltitleJournal of Applied Crystallographyen_AU
dc.identifier.pagination1409-1415en_AU
dc.identifier.urihttps://doi.org/10.1107/S1600576721008700en_AU
dc.identifier.urihttps://apo.ansto.gov.au/dspace/handle/10238/12652en_AU
dc.identifier.volume54en_AU
dc.language.isoenen_AU
dc.publisherJohn Wiley & Sons, Incen_AU
dc.subjectLithium ionsen_AU
dc.subjectCrystal structureen_AU
dc.subjectElectric batteriesen_AU
dc.subjectNeutron diffractionen_AU
dc.subjectIonic conductivityen_AU
dc.subjectNuclear matteren_AU
dc.subjectAnisotropyen_AU
dc.subjectEntropyen_AU
dc.subjectValenceen_AU
dc.subjectOPAL Reactoren_AU
dc.subjectANSTOen_AU
dc.titleVisualizing lithium ions in the crystal structure of Li3PO4 by in situ neutron diffractionen_AU
dc.typeJournal Articleen_AU
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