Fig. 1 | Nature Communications

Fig. 1

From: Manganese based layered oxides with modulated electronic and thermodynamic properties for sodium ion batteries

Fig. 1

Theoretical calculations regarding the effects of Zn doping in the fully sodiated Na[Li0.25Mn0.75]O2. a Shows the Mn3+ sites as purple octahedra in the relaxed crystal structure of Na[Li0.25Mn0.75]O2 together with its corresponding PDOS. Likewise, the Mn4+ sites are shown as purple octahedra in b together with its corresponding PDOS. c Shows PDOS of the Mn3+ sites in the Zn-doped Na[Li0.25Mn0.75]O2. Likewise, PDOSs of the Zn2+ and the Mn4+ sites in the Zn-doped Na[Li0.25Mn0.75]O2 are shown in d, e, respectively

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