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Silicon anodes hold great promise for next-generation Li-ion batteries. Themain obstacle to exploiting their high performance is the challenge of linkingexperimental observations to atomic structures due to the amorphous nature ofLi-Si alloys. We unveil the atomistic-scale structures of amorphous Li-Si usingour recently developed density functional tight-binding model. Our claim issupported by the successful reproduction of experimental X-ray pairdistribution functions, NMR and M\"ossbauer spectra using simple nearestneighbors models. The predicted structures are publicly available.

Prediction of NMR, X-ray and M\"ossbauer experimental results for amorphous Li-Si alloys using a novel DFTB model