DFT Study of the Role of Al3+ in the Fast Ion-Conductor Li7-3 x Al3+x La3Zr2O12 Garnet
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We investigate theoretically the site occupancy of Al3+ in the fast-ion-conducting cubic-garnet Li7-3x Al3+x La3Zr2O12 (Ia-3d) using density functional theory. By comparing calculated and measured 27Al NMR chemical shifts an analysis shows that Al3+ prefers th... ...
