Science Advances

Supplementary Materials

This PDF file includes:

  • fig. S1. Cationic ordering between Li and Mn in Li4Mn2O5 and between Ga and Zr in Ga2Zr.
  • fig. S2. Na4Mn2O5 prototype structure with a space group Fddd.
  • fig. S3. Phonon dispersion of the ground-state LiMnO2.
  • fig. S4. Phonon dispersion of the ground-state Li2O.
  • fig. S5. Schematic illustration of the relative stabilities between the disordered and ordered Li4Mn2O5, as well as the decomposed combination, 2LiMnO2 + Li2O.
  • fig. S6. The magnetization and oxidation evolution of Mn and O ions during delithiation.
  • table S1. Structure information of the Li4Mn2O5 ground state.
  • table S2. Top Li4(Mn,M)2O5 cathode candidates from the HT-DFT screening with predicted gravimetric capacities (theoretical) and averaged voltages using Li4Mn2O5 as the benchmark.

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