Visualization of conduction pathways in a lanthanum lithium titanate superionic conductor synthesized by rapid cooling

• We visualized the local structure of quenched 7Li0.4La0.53TiO3 using RMC modeling.
• We revealed the lithium-ion distribution in quenched 7Li0.4La0.53TiO3.
• We visualized the conduction pathways of lithium ions in quenched 7Li0.4La0.53TiO3.

Three-dimensional structure and conduction pathways of the lithium ions in 7Li0.4La0.53TiO3 quenched with liquid nitrogen were studied using reverse Monte Carlo modeling and the bond valence sum approach using neutron diffraction data. The lithium ions were primarily located in the region between the off-center positions of the A-sites and bottlenecks defined by four coordinating oxygen ions. The bottlenecks in the predicted conduction pathways of the lithium ions were classified into three types (I, II, and III) by their size. The type II bottlenecks were the most accessible to lithium-ion migration and more than 70% of the bottlenecks were type II.