Fig. 7: Illustration of structural deformation. | npj Computational Materials

Fig. 7: Illustration of structural deformation.

From: Theoretical insights on alleviating lattice-oxygen evolution by sulfur substitution in Li1.2Ni0.6Mn0.2O2 cathode material

Fig. 7

Side views of the optimized geometries for the pristine and S-substituted LNMO surfaces at the delithiation levels of x = 0 and x = 0.4. The black circle indicates the lattice oxygen evolution and the displacement of Ni and Mn atoms on the LNMO surface. [Color code: red- oxygen; gray- manganese; green- nickel; purple-lithium.].

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