At 473 K, ∆G 2-1 is negative for PIM reactions (Figure ), which means that SShIP is the more stable state compared to CIP. This is also seen in the unbiased simulations (PIM with box #4, Table ) where almost all Cl -ligands preferentially populate the second coordination shell at a distance of ∼5 Å. La-O distances from PIM are shorter compared to those from EXAFS data at similar conditions.