Al/Ga-Doped Li₇La₃Zr₂O₁₂ Garnets as Li-Ion Solid-State Battery Electrolytes: Atomistic Insights into Local Coordination Environments and Their Influence on ¹⁷O, ²⁷Al, and ⁷¹Ga NMR Spectra.

A comparison of the predicted 17 O chemical shifts and the average bond lengths of diverse types reveals a clear trend of higher 17 O NMR shifts at longer O–O interatomic distances and shorter Zr–O and La–O distances ( Figure 10 a), consistent with the link between peak I and the oxygens coordinating the La and Zr sites more closely (as previously noted).

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