Experimental XRD and NMR, and molecular dynamics study of Sr containing LaAlO3 perovskite

Strontium containing LaAlO 3 perovskites, (La,Sr)AlO 3 , were prepared by co-precipitation method. 20% of lanthanum was replaced by strontium into LaAlO 3 . Structural characterization of materials through XRD and NMR techniques suggests that Sr introduction causes that unsaturated aluminum, Al IV and Al V appear in decrement of the amount of Al VI . This result was confirmed by molecular dynamics simulations and a mechanism of the formation of the unsaturated aluminum is given.