Table 3. Values of AIM Charges (q), Distances between Cations, and Average Distances from Cations to EC Carbonyl Oxygens (Mp+-OEC) and to the Spinel Ones (Mp+-Osp) at Different Degrees of Solvation n upon Adsorption at the (111) Face of Li4Ti5O12a.
| Li+Na+(EC)n | |||||||
|---|---|---|---|---|---|---|---|
| n | R(Li+-Na+) | R(Li+-OEC) | R(Na+-OEC) | R(Li+-Osp) | R(Na+-Osp) | q(Li+) | q(Na+) |
| 0 | 6.82 | 1.95 | 2.29 | 0.88 | 0.91 | ||
| 1 | 4.08 | 2.02 | 2.67 | 2.18 | 2.36 | 0.89 | 0.91 |
| 2 | 3.10 | 1.99 | 2.58 | 2.24 | 2.45 | 0.89 | 0.91 |
| Li+Mg2+(EC)n | |||||||
|---|---|---|---|---|---|---|---|
| n | R(Li+-Mg2+) | R(Li+-OEC) | R(Mg2+-OEC) | R(Li+-Osp) | R(Mg2+-Osp) | q(Li+) | q(Mg2+) |
| 0 | 6.99 | 1.96 | 1.96 | 0.97 | 1.75 | ||
| 1 | 5.86 | 5.60 | 2.00 | 1.99 | 2.04 | 0.91 | 1.75 |
| 2 | 3.90 | 4.76 | 1.99 | 1.99 | 2.05 | 0.88 | 1.76 |
| Na+Mg2+(EC)n | |||||||
|---|---|---|---|---|---|---|---|
| n | R(Na+-Mg2+) | R(Na+-OEC) | R(Mg2+-OEC) | R(Na+-Osp) | R(Mg2+-Osp) | q(Na+) | q(Mg2+) |
| 0 | 7.11 | 2.28 | 1.96 | 0.92 | 1.72 ② | ||
| 1 | 5.90 | 5.39 | 2.06 | 2.28 | 2.04 | 0.88 | 1.73 ② |
| 2 | 3.54 | 3.77 | 2.04 | 2.32 | 2.08 | 0.87 ② | 1.75 ① |
a
All entries for distance are in Å.