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

Strontium containing LaAlO3 perovskites, (La,Sr)AlO3, were prepared by co-precipitation method. 20% of lanthanum was replaced by strontium into LaAlO3. Structural characterization of materials through XRD and NMR techniques suggests that Sr introduction causes that unsaturated aluminum, AlIV and AlV appear in decrement of the amount of AlVI. This result was confirmed by molecular dynamics simulations and a mechanism of the formation of the unsaturated aluminum is given.