fig3

Figure 3. (A) Crystal structure of cubic-LLZO. DFT/GIPAW; (B) ²⁷Al and; (C) ⁷¹Ga MAS NMR spectra of cubic Al_0.25Li_6.25LZO models and cubic Ga_0.25Li_6.25LZO models compared to the experimental spectrum of the Ga_0.2Al_0.2LLZO, Al_0.3LLZO and Ga_0.3Al_0.1LLZO samples; (D) DFT/GIPAW ¹⁷O NMR spectra of cubic LLZO, X_0.25Li_6.25LZO and X_0.5Li_5.5LZO models compared to the experimental spectrum of the Ga_0.2Al_0.2LLZO sample; (E) Local surroundings of the (left) Al and (right) Ga-doped sites in the selected single-doped defect configurations. Copyright 2020, American Chemical Society^[66]. LLZO: Li₇La₃Zr₂O₁₂; DFT: density-functional theory; GIPAW: gauge-including projector augmented wave; NMR: nuclear magnetic resonance.