Fig. 3
Benchmark results of XAS simulations of (a) Li2S, (b) P2S5, (c) NiS, and (d) β-Li3PS4. In each subfigure, the black curve indicates the experimental spectrum, and the red curve indicates the simulated spectrum. Spectra calculated for different distinct S sites are shown as dashed lines in (b,d). The experimental spectra in (a,c,d) were measured in electron yield mode at Beamline 7-ID-2 of NSLS-II. The experimental spectrum in (b) was measured in fluorescence yield (FY) mode at Beamline 8-BM of NSLS-II, with the green solid line showing the original FY data, and black solid line showing the self-absorption-corrected data. DFT calculations with (orange) and without Hubbard U correction for Ni (red) are shown in (c). The labels of different S sites in (d) correspond to the local motifs in Fig. 1b.
