Energy landscape for Li-ion diffusion in the garnet-type solid electrolyte Li6.5La3Zr1.5Nb0.5O12 (LLZO-Nb)

Abstract A comprehensive understanding of the nexus of diffusion mechanisms on the atomic scale as well as structural influences on the ionic motion in solid electrolytes is key for further development of high-performing all-solid-state batteries. Therefore, current research not only focuses on the search for innovative materials, but also on the study of diffusion pathways and ion dynamics in ionic conductors. In this context, we report on the extended characterization of the ionic electrolyte Li 6.5 La 3 Zr 1.5 Nb 0.5 O 12 (LLZO-Nb). The commercially available material is analyzed by a combination of powder X-ray (either lab- or synchrotron-based) and neutron diffraction. Details of lithium disorder were obtained from high-resolution neutron diffraction data, from which the ionic transport of Li ions was determined by applying the maximum entropy method in combination with the one-particle potential formalism.