An integrated approach for structural characterization of complex solid state electrolytes: The case of lithium lanthanum titanate

Neutron scattering and first principles simulation are integrated to reveal the atomic-level to nano-scale structure of lithium lanthanum titanate (LLTO), a representative solid electrolyte material with applications in Li-ion batteries. The integrated approach solves the hierarchical local structure of LLTO in detail, including the coupled chemical order and topological distortion, as well as their correlation length scale and the spatial modulation with coherent boundaries. Ab initio molecular dynamics simulations are used to map out the distribution of the mobile ions and identify the migration pathway. Overall, this integrated approach provides powerful means for detailed study of materials with complex local chemical and topological environment.