TABLE 2.
Structural and dynamic parameters obtained for the five different matrices
| Sol. 1 | Sol. 2 | PVA | Trehal. 1 | Trehal. 2 | |
|---|---|---|---|---|---|
| Structural parameters: interatomic distances (Å) | |||||
| Fe-Np | 1.99 (2) | 1.99 (2) | 1.99 (2) | 1.99 (1) | 1.991 (9) |
| Fe-Nɛ2 | 2.10 (5) | 2.10 (5) | 2.10 (6) | 2.20 (5) | 2.29 (5) |
| Fe-Sδ | 2.29 (4) | 2.29 (4) | 2.29 (5) | 2.24 (5) | 2.32 (2) |
| Δr C2,5 | – | – | – | 0.01 (1) | 0.02 (2) |
| Δr C6 | – | – | – | 0.00 (3) | 0.01 (6) |
| Δr C3,4 | – | – | – | 0.04 (7) | 0.16 (4) |
| Disorder parameters: Debye Waller factors (10−3 Å2) | |||||
| DW (Np) | 3.6 (9) | 3.2 (9) | 3.1 (9) | 2.3 (8) | 0.0 (8) |
| DW (Nɛ2) | 10* | 20 (8) | 30 (40) | 2 (4) | 0 (5) |
| DW (Sδ) | 20 (20) | 20 (10) | 30 (30) | 10 (5) | 1 (2) |
| DW (C2,5) | 4 (2) | 5 (2) | 5 (2) | 4 (2) | 4 (2) |
| DW (C6) | 8 (8) | 10 (20) | 8 (9) | 2 (3) | 4 (6) |
| DW (C3,4) | 10 (10) | 7 (7) | 6 (6) | 7 (8) | 2 (4) |
| Goodness of fit | |||||
| R-factor (%) | 15 | 18 | 17 | 17 | 21 |
The 1 σ error on the least significant figure is reported in parentheses. Δr indicates the change in distance from Fe with respect to the reference model.
*
This value was kept fixed.