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At top of charge, ribbon-superstructure Li 0.2 Mn 0.8 O 2 is predicted to be metastable by DFT structural relaxation but rearranges during experimental timescales. The kinetics and thermodynamics of these structural rearrangements can be modelled using AIMD and cluster expansion Monte Carlo, respectively. Modelling kinetic processes with AIMD and hybrid DFT relaxations identifies the O-redox mechanism as initiated by interlayer O-O dimerization, forming stable O 2 molecules. Thermodynamic modelling using a cluster expansion model and Monte Carlo simulations identifies the formation of nanoscale voids containing O 2 . AIMD characterizes O 2 in the nanovoids as a high-density nanoconfined fluid. Green, blue and orange circles show Li +, Mn and lattice O ions, respectively. Red circles show O atoms in O-O dimers. Blue shading shows MnO 6 octahedra.

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