HIGHLIGHTS
SUMMARY
Computational techniques applied to study active components and processes in secondary aprotic batteries, such as Li-ion cells, are powerful tools used to evaluate the underlying fundamental chemistry and electrochemistry. The ideal mC24 lattice incorporates large concentrations of 0D antisite defects (in-plane and out-of-plane) mixing Li and TM ions, 0D voids (in both cationic and anionic sublattice) and 2D stacking faults. Whereas in-plane M/Li antisites break the monoclinic symmetry, off-plane antisite defects, which switch transition metals from the M layer with lithium ions from the Li layer, can . . .
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