期刊
CHEMISTRY OF MATERIALS
卷 34, 期 12, 页码 5484-5499出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.chemmater.2c00459
关键词
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资金
- Agencia Espanola de Investigacion/Fondo Europeo de Desarrollo Regional (FEDER/UE) [PID2019-106662RBC43, PID2019-106662RBC44]
- Comunidad de Madrid (Spain) through project: UC3 M (Excelencia para el Profesorado Universitario)-Fifth regional research plan 2016-2020 [EPUC3M04]
- Comunidad de Madrid (Spain) through project: DROMADER-CM [Y2020/NMT6584]
In this study, a family of perovskite-type solid-state electrolytes were investigated, revealing a complex nanostructure and different crystalline domains. Broadband electrical spectroscopy studies confirmed the structural fluctuations and long-range diffusion of lithium cations, similar to the segmental mode in polymer-ion conductors.
Perovskite-type solid-state electrolytes, Li3xLa2/3-xTiO3 (LLTO), are considered among the most promising candidates for the development of all- solid-state batteries based on lithium metal. Their high bulk ionic conductivity can be modulated by substituting part of the atoms hosted in the A- or B-site of the LLTO structure. In this work, we investigate the crystal structure and the long-range charge migration processes characterizing a family of perovskites with the general formula La1/2+1/2xLi1/2-1/2xTi1-xAlxO3 (0 <= x <= 0.6), in which the charge balance and the nominal A-site vacancies (n(A) = 0) are preserved. X-ray diffraction (XRD) and high-resolution transmission electron microscopy (HRTEM) investigations reveal the presence of a very complex nanostructure constituted by a mixture of two different ordered nanoregions of tetragonal P4/mmm and rhombohedral R (3) over barc symmetries. Broadband electrical spectroscopy studies confirm the presence of different crystalline domains and demonstrate that the structural fluctuations of the BO6 octahedra require to be intra- and intercell coupled, to enable the long-range diffusion of the lithium cation, in a similar way to the segmental mode that takes place in polymer-ion conductors. These hypotheses are corroborated by density functional theory (DFT) calculations and molecular dynamic simulations.
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