TABLE III.
MXAN single-site metrics for [Cu(aq)]2+ in 1,3-propanediol frozen glass.
| Split axial | Square pyramidal | |||
|---|---|---|---|---|
| Water | CNa | R (Å) | CNa | R (Å) |
| (H2O)eq | 4 | 1.95±0.02 | 4 | 1.94±0.01 |
| (H2O)ax1 | 1 | 1.91±0.06 | 1 | 2.18±0.08 |
| (H2O)ax2 | 1 | 2.17±0.05 | … | … |
| Second shell H2Ob | 8 | 3.5±0.3c | … | … |
| ∠Oax–Cu–Oeq (deg)d | 92 ± 5 | 94 ± 0.5 | ||
| Rsq | 1.90 | 4.07 | ||
a
Coordination number.
b
Systematic uncertainty in the second-shell water distances is about ±0.1 Å.
c
The second-shell distance variation of eight water molecules.
d
Bond angle systematic uncertainty is ±2°.