Fig. 3: Ionic diffusivity of cubic phase Li₇La₃Zr₂O₁₂.

a Crystal structure of cubic phase \({{{\rm{Ia}}}}\bar{3}{{{\rm{d}}}}\) Li₇La₃Zr₂O₁₂ (c-LLZO) and Arrhenius plots depicting the lithium-ion diffusion coefficients across varying temperatures (T). The dark blue polyhedron signifies La located at the 24(c) site, and the light brown polyhedron indicates Zr at the 16(a) site. Li fraction occupies the 24(d) and 96(h) sites. Predicted diffusion coefficients (D) of ab initio molecular dynamics (AIMD)⁵¹, our model, and the model without polarizable long-range interactions (w/o-lr model) are presented to calculate activation energies (E_a). The error bars represent the standard deviation of the diffusivity, calculated based on the total number of effective ion hops observed in the MD simulation, following the methodology proposed by the reference⁵¹. b 2-ns mean square displacements (MSD) verse time (\(\tau\)) using our model of lithium-ion in c-LLZO with different temperatures ranging from 800 K to 1800 K in an increment of 200 K. The linear dashed gray lines, with a slope of 1, are also plotted.