[MMI] + cations around the two most populated Nd 610CN-2 and Nd 611CN-2 complexes, giving rise to Nd 6-MMI10CN-2 and Nd 6-MMI11CN-2 complexes (Figure ). Comparing the Nd-F bond distances before and after the addition of [MMI] + cation, shown in Tables and, it is evident that the bond lengths increase after the [MMI] + addition. This is quite obvious as the directly bonded PF6 -anions will interact with the outer cationic [MMI] + species, which will lead to increase Nd-F distances. Further, we have calculated the total binding energies for the addition of [MMI] + cations. In this regard, it should be mentioned that as we have considered only addition of three and four [MMI] + , the cations get close to the first solvation shell.