Identifying descriptors for Li+ conduction in cubic Li-argyrodites via hierarchically encoding crystal structure and inferring causality

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dc.contributor.authorZhao, Qen_AU
dc.contributor.authorZhang, LWen_AU
dc.contributor.authorHe, Ben_AU
dc.contributor.authorYe, AJen_AU
dc.contributor.authorAvdeev, Men_AU
dc.contributor.authorChen, LQen_AU
dc.contributor.authorShi, Sen_AU
dc.date.accessioned2021-09-21T23:31:38Zen_AU
dc.date.available2021-09-21T23:31:38Zen_AU
dc.date.issued2021-09-01en_AU
dc.date.statistics2021-09-16en_AU
dc.description.abstractIdentifying descriptors linked to Li+ conduction enables rational design of solid state electrolytes (SSEs) for advanced lithium ion batteries, but it is hindered by the diverse and confounding descriptors. To address this, by integrating global and local effects of Li+ conduction environment, we develop a generic method of hierarchically encoding crystal structure (HECS) and inferring causality to identify descriptors for Li+ conduction in SSEs. Taking the cubic Li-argyrodites as an example, 32 HECS-descriptors are constructed, encompassing composition, structure, conduction pathway, ion distribution, and special ions derived from the unit cell information. Partial correlation analysis reveals that the smaller anion size plays a significant role in achieving lower activation energy, which results from the competing effects between the lattice space and bottleneck size controlled by framework site disorder. Moreover, the promising candidates are suggested, in which Li6-xPS5-xCl1+x (e.g., Li5.5PS4.5Cl1.5 with the room ionic conductivity of 9.4mS cm−1 and the activation energy of 0.29eV) have been experimentally evaluated as excellent candidates for practical SSEs and the rest are novel compositions waiting for validation. Our work establishes a rational correlation between the HECS-descriptors and Li+ conduction and the proposed approach can be extended to other types of SSE materials. © 2021 Elsevier B.V.en_AU
dc.identifier.citationZhao, Q., Zhang, L., He, B., Ye, A., Avdeev, M., Chen, L., & Shi, S. (2021). Identifying descriptors for Li+ conduction in cubic Li-argyrodites via hierarchically encoding crystal structure and inferring causality. Energy Storage Materials, 40, 386-393. doi:10.1016/j.ensm.2021.05.033en_AU
dc.identifier.issn2405-8297en_AU
dc.identifier.journaltitleEnergy Storage Materialsen_AU
dc.identifier.pagination386-393en_AU
dc.identifier.urihttps://doi.org/10.1016/j.ensm.2021.05.033en_AU
dc.identifier.urihttps://apo.ansto.gov.au/dspace/handle/10238/11774en_AU
dc.identifier.volume40en_AU
dc.language.isoenen_AU
dc.publisherElsevieren_AU
dc.subjectLithium ion batteriesen_AU
dc.subjectCrystal structureen_AU
dc.subjectElectric conductivityen_AU
dc.subjectAnionsen_AU
dc.subjectElectrolytesen_AU
dc.subjectActivation energyen_AU
dc.titleIdentifying descriptors for Li+ conduction in cubic Li-argyrodites via hierarchically encoding crystal structure and inferring causalityen_AU
dc.typeJournal Articleen_AU
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