Effects of A3+ cations on hydration in A2M3O12 family materials: A first-principles study

Our calculations showed that O end of the inserted H2O prefers to bind to A3+ or M6+ cations depending on the ionic radius and electronegativity of A3+ cations. As the radius of A3+ cations decreasing from R(Y3+) = 0.90 to R(Sc3+) = 0.75 Å, the binding site of H2O is shifted from the position near the A3+ cations to that between the A3+ and the M6+ cations, finally to the position between the two M6+ cations.214