Fig. 3: Relaxed DFT crystal structures.

a Pristine Li₂FeS₂, S-defect, Li-defect, and 1F-substituted at S. b 2F-substituted at four different sites, i.e., S-1, S-2, S-3, and S-4. c F-substituted at four different interstitial sites, i.e., F@int-1, F@int-2, F@int-3, and F@int-4. Red, green, yellow, and blue-balls stands for Fe, Li, S, and F atoms, respectively.