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Garnet-type Li7La3Zr2O12 (LLZO) is a solid electrolyte material with alow-conductivity tetragonal and a high-conductivity cubic phase. Usingdensity-functional theory and variable cell shape molecular dynamicssimulations, we show that the tetragonal phase stability is dependent on asimultaneous ordering of the Li ions on the Li sublattice and avolume-preserving tetragonal distortion that relieves internal structuralstrain. Supervalent doping introduces vacancies into the Li sublattice,increasing the overall entropy and reducing the free energy gain from ordering,eventually stabilizing the cubic phase. We show that the critical temperaturefor cubic phase stability is lowered as Li vacancy concentration (dopant level)is raised and that an activated hop of Li ions from one crystallographic siteto another always accompanies the transition. By identifying the relevantmechanism and critical concentrations for achieving the high conductivityphase, this work shows how targeted synthesis could be used to improveelectrolytic performance.

Origin of the structural phase transition in Li7La3Zr2O12