A database of ionic transport characteristics for over 29 000 inorganic compounds

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dc.contributor.authorZhang, LWen_AU
dc.contributor.authorHe, Ben_AU
dc.contributor.authorZhao, Qen_AU
dc.contributor.authorZou, ZYen_AU
dc.contributor.authorChi, STen_AU
dc.contributor.authorMi, PHen_AU
dc.contributor.authorYe, AJen_AU
dc.contributor.authorLi, YJen_AU
dc.contributor.authorWang, Den_AU
dc.contributor.authorAvdeev, Men_AU
dc.contributor.authorAdams, Sen_AU
dc.contributor.authorShi, Sen_AU
dc.date.accessioned2021-07-14T04:11:18Zen_AU
dc.date.available2021-07-14T04:11:18Zen_AU
dc.date.issued2020-06-25en_AU
dc.date.statistics2021-07-06en_AU
dc.description.abstractTransport characteristics of ionic conductors play a key role in the performance of electrochemical devices such as solid-state batteries, solid-oxide fuel cells, and sensors. Despite the significance of the transport characteristics, they have been experimentally measured only for a very small fraction of all inorganic compounds, which limits the technological progress. To address this deficiency, a database containing crystal structure information, ion migration channel connectivity information, and 3D channel maps for over 29 000 inorganic compounds is presented. The database currently contains ionic transport characteristics for all potential cation and anion conductors, including Li+, Na+, K+, Ag+, Cu(2)+, Mg2+, Zn2+, Ca2+, Al3+, F−, and O2−, and this number is growing steadily. The methods used to characterize materials in the database are a combination of structure geometric analysis based on Voronoi decomposition and bond valence site energy (BVSE) calculations, which yield interstitial sites, transport channels, and BVSE activation energy. The computational details are illustrated on several typical compounds. This database is created to accelerate the screening of fast ionic conductors and to accumulate descriptors for machine learning, providing a foundation for large-scale research on ion migration in inorganic materials.© 1999-2021 John Wiley & Sons, Inc.en_AU
dc.identifier.articlenumber2003087en_AU
dc.identifier.citationZhang, L., He, B., Zhao, Q., Zou, Z., Chi, S., Mi, P., Ye, A., Li, Y., Wang, D., Avdeev, M., Adams, S., & Shi, S. (2020). A database of ionic transport characteristics for over 29 000 inorganic compounds. Advanced Functional Materials, 30(35), 2003087. doi:10.1002/adfm.202003087en_AU
dc.identifier.issn1616-3028en_AU
dc.identifier.issue35en_AU
dc.identifier.journaltitleAdvanced Functional Materialsen_AU
dc.identifier.urihttps://doi.org/10.1002/adfm.202003087en_AU
dc.identifier.urihttps://apo.ansto.gov.au/dspace/handle/10238/11057en_AU
dc.identifier.volume30en_AU
dc.language.isoenen_AU
dc.publisherWileyen_AU
dc.subjectCrystal structureen_AU
dc.subjectInorganic compoundsen_AU
dc.subjectIonic conductivityen_AU
dc.subjectMachine learningen_AU
dc.subjectLithiumen_AU
dc.subjectSodiumen_AU
dc.subjectPotassiumen_AU
dc.subjectSilveren_AU
dc.subjectCopperen_AU
dc.subjectMagnesium ionsen_AU
dc.subjectZinc ionsen_AU
dc.subjectCalcium ionsen_AU
dc.subjectAluminium ionsen_AU
dc.subjectFluorineen_AU
dc.subjectOxygenen_AU
dc.titleA database of ionic transport characteristics for over 29 000 inorganic compoundsen_AU
dc.typeJournal Articleen_AU
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