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Recent theoretical and experimental evaluations demonstrated that KLi6TaO6 isa good Li-ion conductor. In this study, the energetics and detailed mechanismof Li-ion migration, relevant to the point defects of KLi6TaO6, were analyzedby first-principles calculations. Defect formation energy analysis suggestedthat it has limited chemical potential conditions for attaining Li-excessconditions through doping (substituting tetravalent elements for Ta). Theformation of other native defects, such as Li vacancies, hinders thestabilization of the dopant and compensates for the interstitial Li. When thedoping is successful, the interactions between the coexisting dopant andinterstitial Li can increase the migration energy barrier of the interstitialLi. This phenomenon limits the factors responsible for achieving high Li-ionconductivity in this material. Based on the results of the investigations onKLi6TaO6, isostructural materials of the form ALi6XO6, with variouscombinations of constituent elements A and X, were each screened on the basisof high stability and low Li-ion migration energy. Twelve structures of theform (A = K or Rb)Li6XO6 were suggested, of which X was pentavalent. They alsoexhibited limited chemical potential conditions for achieving Li-excessconditions through doping. Combinations of the suggested isostructural oxidesand dopants were identified to reduce the interactions between interstitial Liand dopant. Some isostructural oxides were doped using Sn and were evaluatedusing first-principles molecular dynamics; their Li-ion conductivities at roomtemperature were found to be comparable with those of garnet-type Li-ionconductors.

Doping effect and Li-ion conduction mechanism of ALi6XO6 (A = K or Rb, and X = pentavalent): A first-principles study