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Figure 4
Calculated total scattering, I(q), (a), and PDF, G(r), (b), for a 13 Co atom domain, model 1, as an isolated layer (black line), bilayer (red line), trilayer (blue line). The domain and stacking structures were extracted from the LiCoOO crystal structures. The inset in (a) shows the monolayer, bilayer and trilayer structures. The interlayer lithium ions were excluded from the calculation. (b) also includes a normalized, color-coded plot of the atom pair distances weighted by the product of the atomic numbers, Zi · Zj, calculated for the 1 layer structure, with the colored bars red, blue and green bars corresponding to the sum of the Co—O, Co—Co and O—O atom pairs at each distance, respectively. The dashed line in (b) marks the layer spacing for the LiCoOO mineral structure.

ISSN: 2052-5206
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