A Workflow for Identifying Viable Crystal Structures with Partially Occupied Sites Applied to the Solid Electrolyte Cubic Li₇La₃Zr₂O₁₂.

ABSTRACT: To date, experimental and theoretical works have been unable to uncover the ground-state configuration of the solid electrolyte cubic Li₇La₃Zr₂O₁₂ (c-LLZO). Computational studies rely on an initial low-energy structure as a reference point. Here, we present a methodology for identifying energetically favorable configurations of c-LLZO for a crystallographically predicted structure. We begin by eliminating structures that involve overlapping Li atoms based on nearest neighbor counts. We further reduce the configuration space by eliminating symmetry images from all remaining structures. Then, we perform a machine learning-based energetic ordering of all remaining structures. By considering the geometrical constraints that emerge from

SUBMITTER: Holland J 

PROVIDER: S-EPMC10686666 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature