Figure 6: DFT calculations. | Nature Communications

Figure 6: DFT calculations.

From: Water-mediated cation intercalation of open-framework indium hexacyanoferrate with high voltage and fast kinetics

Figure 6

(a) Crystal structure of InHCF with five possible interstitial sites and primitive cells of InHCF with A+ occupying the empty, 8c (body centre), 24d (face centre), 32f(n) (displaced from 8c sites toward N-coordinated corner), 32f(c) (displaced from 8c sites toward C-coordinated corner) and 48g (displaced between 8c and 24d) sites. (b) Crystal structures of InHCF with intercalation of [Na-OH2]+ (left of panel) and [Li-OH2]+ (right of panel). (c) Comparison of ionic radii and intercalation voltage for Li+, Na+ and K+. (d) Schematics of the electronic states of Fe at different oxidation states and spin states, and electronic density of states projected on Fe ions in InHCF, NaInHCF and NaInHCF-H2O.

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