Extended Data Fig. 2: Computed Crystal and electronic structure of S-I compounds. | Nature

Extended Data Fig. 2: Computed Crystal and electronic structure of S-I compounds.

From: Healable and conductive sulfur iodide for solid-state Li–S batteries

Extended Data Fig. 2: Computed Crystal and electronic structure of S-I compounds.The alternative text for this image may have been generated using AI.

(a) Computed XRD patterns of elemental S and predicted S9.6I structure. (b) Computed PDF of S9.6I. We attribute any minor discrepancies to the fact that the DFT relaxations are carried out at 0 K, while the experimental data is obtained at 300 K. (c) Computed XRD patterns of S, S9.6I, S8I and S with S8 ring vacancy structure. (d) HSE projected density of states of S, S9.6I and S8I. Elemental projected density of states for S (e) and S9.6I (f) using SCAN functionals.

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