RT Journal Article
T1 Effect of relaxations on the ronductivity of La1/2+1/2xLi1/2−1/2xTi1−xAlxO3 fast ion conductors
A1 Vezzu, Ketti
A1 García González, Esther
A1 Pagot, Gioele
A1 Urones Garrote, Esteban
A1 Sotomayor, Maria Eugenia
A1 Varez, Alejandro
A1 Di Noto, Vito
AB 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 (nA = 0) are preserved. Xray 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 R3̅c 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.
PB ACS Publications
YR 2022
FD 2022-06-06
LK https://hdl.handle.net/20.500.14352/112995
UL https://hdl.handle.net/20.500.14352/112995
LA eng
NO Agencia Española de Investigación/Fondo Europeo de Desarrollo Regional (FEDER/UE)
NO Comunidad de Madrid
NO University Carlos III of Madrid
DS Docta Complutense
RD 17 abr 2025