TABLE V.
MXAN fit metrics for liquid phase [Cu(aq)]2+.
| Model | ||||||
|---|---|---|---|---|---|---|
| JT-octahedral | Split axiala | Square pyramidala | ||||
| Structural water | CN | R (Å) | CN | R (Å) | CN | R (Å) |
| (H2O)eq | 4 | 1.99 ± 0.01 | 4 | 1.94 ± 0.02 | 4 | 1.95 ± 0.02 |
| (H2O)ax1 | 2 | 2.58 ± 0.03 | 1 | 2.06 ± 0.07 | 1 | 2.23 ± 0.11 |
| (H2O)ax2 | … | … | 1 | 2.99 ± 0.22 | … | … |
| Second shell H2O | 8 | 3.8 ± 0.6 | 8 | 3.8 ± 0.1 | … | … |
| ∠Oax–Cu–Oeq | 90° | 99° | 94° | |||
| Rsq | 4.38 | 1.49 | 1.51 | |||
a
Metrics from the iterative two-site fit. Systematic plus statistical uncertainty for the second shell water molecules is about ±0.1 Å. The uncertainties in second shell water distances include the positional variation of eight water molecules. Bond angle uncertainty is ±2°.