Table 4. Spin resolved valence populations, net charges and magnetic moments as estimated from valence populations, Q = N
val − P
val (in e), 
(in e) and from the AIM method.
V is the volume (Å3) of the atomic basin, R is the equivalent spherical radius R = [(3/4π)V]1/3. R c is the covalent radius (Pyykko) and R i is the ionic radius (Shannon & Prewitt, 1969 ▸).
| Pval monopole | Bader integration | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Atom | κ | κ’ |
|
|
Q | μ | Q | μ | V | R | R c | R i |
| Y | 1.03 (8) | 1.49 (6) | 0.76 (4) | 0.78 (4) | 1.46 (7) | −0.03 (7) | 1.80 | 0.066 | 18.43 | 1.63 | 1.90 | 1.04 |
| Ti | 1.14 (2) | 0.90 (3) | 2.22 (4) | 1.18 (4) | 0.59 (6) | 1.04 (6) | 1.47 | 0.628 | 8.85 | 1.28 | 1.60 | 0.81 |
| O1 | 0.964 (4) | 0.88 (7) | 3.34 (2) | 3.32 (2) | −0.66 (3) | 0.02 (3) | −1.06 | 0.112 | 10.25 | 1.34 | 0.66 | 1.38 |
| O2 | 0.968 (2) | 0.98 (7) | 3.36 (1) | 3.35 (1) | −0.70 (2) | 0.00 (2) | −1.05 | 0.097 | 9.90 | 1.33 | – | – |