|Title:||Experimental Visualization of Interstitialcy Diffusion of Li Ion in β-Li₂TiO₃|
|Authors:||Mukai, Keisuke https://orcid.org/0000-0001-8067-8732 (unconfirmed)|
|Author's alias:||向井, 啓祐|
|Publisher:||American Chemical Society (ACS)|
|Journal title:||ACS Applied Energy Materials|
|Abstract:||Monoclinic lithium metatitanate, β-Li₂TiO₃, is a member of the Li₂TiO₃ (M = Ti, Mn, Sn, Ru, and/or Ir) series and an important cation conductor for various energy applications such as Li-ion batteries and nuclear fusion reactors. Comprehensive knowledge of the crystal structure is vital to understand the Li-ion diffusion mechanism, and several possibilities were proposed previously. However, the exact crystal structure and Li-ion diffusion paths of β-Li₂TiO₃ are still unclear. Here, the results of a neutron diffraction study of high-purity ⁷Li-enriched β-Li₂TiO₃ are reported. The occupancy factor 0.033(3) and the atomic coordinates of the interstitial Li ion in the Li–O layer are successfully refined by Rietveld analysis of the time-of-flight neutron diffraction data. The three-dimensional network of Li-ion diffusion pathways is visualized by a combined technique of high-temperature neutron-diffraction and maximum-entropy methods. An interstitialcy diffusion mechanism, in which a lithium ion migrates through both the interstitial tetrahedral and lattice octahedral sites, is proposed for the Li₂TiO₃ series.|
|Rights:||This document is the Accepted Manuscript version of a Published Work that appeared in final form in 'ACS Applied Energy Materials', copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acsaem.9b00639.|
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|Appears in Collections:||Journal Articles|
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