Fig. 2: Investigations of anion clusters in the sulfide glass after the Si incorporation. | Nature Communications

Fig. 2: Investigations of anion clusters in the sulfide glass after the Si incorporation.

From: Deciphering the critical role of interstitial volume in glassy sulfide superionic conductors

Fig. 2: Investigations of anion clusters in the sulfide glass after the Si incorporation.

a The g(r) profiles of P-P and P-S pairs in the equilibrium Li4PS4I glass after AIMD simulations. b The g(r) profiles of P-P, P-S, and Si-S pairs in the equilibrium Si-doped Li4.125Si0.125P0.875S4I glass after AIMD simulations. c The g(r) profiles of the framework S-I pair in Li4PS4I glass (without Si) and Si-doped Li4.125Si0.125P0.875S4I glass (with Si). d, e The snapshot of the equilibrium Li4PS4I glass after AIMD simulations (d) and the snapshot of the equilibrium Si-doped Li4.125Si0.125P0.875S4I glass after AIMD simulations (e). f Raman, 31P and 29Si ss-NMR spectra of the blank, P:Si = 6 and P:Si = 4 electrolytes. g Ratios of anion clusters and minimum VLi2Sx derived from Raman, 31P, and 29Si ss-NMR spectra. (M/D represents the ratio of monomers to dimers).

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