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Distribution of aluminum and gallium atoms over the tetrahedral andoctahedral sites in the garnet structure was studied in the mixedLu3Al5-xGaxO12 crystals using the 27Al and 71Ga MAS NMR together with thesingle crystal 71Ga NMR. The experimental study was accompanied by theoreticalcalculations based on the density functional theory in order to predict thetendency in substitutions of Al by Ga in the mixed garnets. Both experimentaland theoretic results show a non-uniform distribution of Al and Ga over thetetrahedral and octahedral sites in the garnet structure, with strongpreferences for Ga, having larger ionic radius than Al, to occupy thetetrahedral site with smaller volume in the garnet structure. The quadrupolecoupling constants and chemical shift parameters for Al and Ga nuclei have beendetermined for all the studied compounds as well as electric field gradients atAl and Ga nuclei were calculated in the framework of the density functionaltheory.

Aluminum and Gallium Distribution in the Lu3(Al5-xGax)O12:Ce  Multicomponent Garnet Scintillators Investigated by the Solid-State NMR and  DFT calculations