Fig. 2: Lithium-ion and sodium-ion diffusion in model anion sublattices. | Nature Communications

Fig. 2: Lithium-ion and sodium-ion diffusion in model anion sublattices.

From: Design principles for sodium superionic conductors

Fig. 2

a–c The diffusion pathways (left) and corresponding energy profile (right) for single Li+ (green) and Na+ (red) migration in fixed a body-centered cubic (bcc) S2−, b face-centered cubic (fcc) O2−, c hexagonal close-packed (hcp) Cl− anion sublattice. The fixed anion lattice is set to have the octahedral (Oct) and tetrahedral (Tet) site volume as the real materials, O3-type LiCoO2 (Oct: 12.0 Å3) and NaCoO2 (Oct: 15.7 Å3) for fcc O2−, Li2ZrCl6 (Oct: 23.8 Å3) and Na2ZrCl6 (Oct: 30.9 Å3) for hcp Cl-, Li10GeP2S12 (Tet: 7.4 Å3) and Na10SnP2S12 (Tet: 9.6 Å3) for bcc S2−. d–f The energy barrier of Na+ (red) and Li+ (green) migration as a function of site volume in the fixed d bcc S2−, e fcc O2−, f hcp Cl- anion sublattice.

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