EXAFS best fit parameters for the standardsa.
| O – oxo | O – eq. 1 | O – eq. 2 | O – eq. 3 | Al/Si/P [1] | Al/Si/P [2] | MS oxo | Extra | ||
|---|---|---|---|---|---|---|---|---|---|
| Fe | |||||||||
| T3 | R | 1.79 ± 0.01 | 2.34 ± 0.02 | 2.46 ± 0.02 | 3.09 ± 0.02 | 3.30 ± 0.02 | 3.59 ± 0.03 | 3.75 ± 0.02 | |
| N | 2.4 ± 0.5 | 2.0 ± 0.6 | 4.1 ± 1.2 | 3.1 ± 0.9 | 0.7 ± 0.2 | 2.2 ± 1.0 | 0.3 ± 0.1 | ||
| σ 2 | 34 ± 30 | 74 ± 20 | 103 ± 21 | 102 ± 16 | 70 | 54 ± 75 | 70 | ||
| ΔE0 | −2.3 ± 3.8 | −3.3 ± 3.1 | −3.3 ± 2.5 | −3.8 ± 2.6 | −3.8 | −3.3 ± 3.1 | −1.4 | ||
| P | |||||||||
| T2 | R | 1.82 ± 0.02 | 2.32 ± 0.02 | 2.52 ± 0.03 | 2.75 ± 0.02 | 3.13 ± 0.02 | 3.31 ± 0.02 | 3.65 ± 0.06 | 3.54 ± 0.02 |
| N | 2.2 ± 0.6 | 3.0 ± 0.9 | 3.5 ± 1.0 | 1.0 ± 0.3 | 1.8 ± 0.5 | 2.1 ± 0.6 | 2.0 ± 1.2 | 0.7 ± 0.2 | |
| σ | 44 ± 24 | 67 ± 21 | 86 ± 24 | 40 | 37 ± 40 | 40 | 64 ± 80 | 40 | |
| ΔE0 | 2.6 ± 4.2 | 2.7 ± 3.2 | 2.7 ± 2.5 | 3.6 | 4.1 ± 3.4 | 4.1 | 1.6 ± 4.4 | 3.5 | |
| Fe | |||||||||
| A | R | 1.81 ± 0.02 | 2.31 ± 0.02 | 2.52 ± 0.03 | 3.12 ± 0.02 | 3.33 ± 0.02 | 3.64 ± 0.05 | 3.74 ± 0.01 | |
| N | 2.5 ± 0.6 | 3.9 ± 1.0 | 2.6 ± 0.8 | 3.2 ± 1.0 | 1.4 ± 0.4 | 2.2 ± 1.4 | 0.4 ± 0.1 | ||
| σ | 56 ± 17 | 68 ± 18 | 84 ± 21 | 92 ± 17 | 50 | 76 ± 13 | 30 | ||
| ΔE0 | 1.3 ± 3.5 | 0.3 ± 2.9 | 0.3 ± 2.6 | 2.8 ± 2.8 | 2.8 | 0.3 ± 5.0 | 1.7 | ||
| Fe | |||||||||
| T4 | R | 1.78 ± 0.02 | 2.33 ± 0.02 | 2.48 ± 0.03 | 3.10 ± 0.02 | 3.29 ± 0.02 | 3.54 ± 0.04 | 3.68 ± 0.02 | |
| N | 2.4 ± 0.6 | 3.5 ± 1.1 | 3.0 ± 1.0 | 1.4 ± 0.4 | 1.2 ± 0.4 | 2.1 ± 1.0 | 0.5 ± 0.2 | ||
| σ | 60 ± 18 | 86 ± 22 | 115 ± 31 | 56 ± 19 | 40 | 60 ± 38 | 40 | ||
| ΔE0 | −2.7 ± 4.2 | −1.7 ± 2.9 | −1.7 ± 2.6 | −1.2 ± 3.5 | −1.2 | −3.7 ± 4.5 | −1.7 ± 3.3 | ||
| Fe | |||||||||
| AR | R | 1.80 ± 0.02 | 2.28 ± 0.02 | 2.44 ± 0.02 | 2.62 ± 0.2 | 3.08 ± 0.02 | 3.26 ± 0.2 | 3.62 ± 0.06 | 3.80 ± 0.02 |
| N | 2.3 ± 0.6 | 3.5 ± 0.9 | 3.0 ± 0.8 | 1.9 ± 0.6 | 2.5 ± 0.7 | 2.5 ± 0.7 | 2.4 ± 0.8 | 0.3 ± 0.1 | |
| σ | 51 ± 17 | 51 ± 18 | 59 ± 19 | 65 | 67 ± 16 | 60 | 71 ± 45 | 40 | |
| ΔE0 | −0.5 ± 3.8 | 0.1 ± 3.0 | 0.1 ± 2.7 | −1.3 | 1.0 ± 3.0 | 1.0 | −1.5 ± 4.0 | 0.5 | |
| P | |||||||||
| T1 | R | 1.79 ± 0.02 | 2.36 ± 0.02 | 2.55 ± 0.03 | 2.80 ± 0.02 | 3.16 ± 0.02 | 3.38 ± 0.02 | 3.59 ± 0.06 | 3.62 ± 0.02 |
| N | 2.6 ± 0.7 | 4.4 ± 1.3 | 2.1 ± 0.7 | 0.9 ± 0.3 | 1.0 ± 0.3 | 0.8 ± 0.2 | 2.3 ± 0.1 | 0.7 ± 0.2 | |
| σ | 51 ± 19 | 86 ± 23 | 80 ± 25 | 60 | 56 ± 17 | 56 | 71 ± 11 | 30 | |
| ΔE0 | −1.2 ± 4.3 | −0.6 ± 2.9 | −0.6 ± 2.9 | −0.6 | 0.0 ± 3.7 | 0.0 | −2.2 ± 3.5 | 0.9 | |
| Fe | |||||||||
| CFA | R | 1.80 ± 0.01 | 2.30 ± 0.02 | 2.49 ± 0.02 | 3.10 ± 0.03 | 3.28 ± 0.02 | 3.61 ± 0.05 | 3.73 ± 0.01 | |
| N | 2.4 ± 0.5 | 4.5 ± 1.0 | 2.0 ± 0.6 | 2.7 ± 0.8 | 0.6 ± 0.2 | 2.1 ± 0.8 | 0.3 ± 0.1 | ||
| σ | 45 ± 17 | 79 ± 17 | 69 ± 20 | 109 ± 21 | 50 | 45 ± 132 | 30 | ||
| ΔE0 | −1.6 ± 3.7 | −2.6 ± 2.7 | −2.6 ± 2.9 | −0.1 ± 2.6 | −0.1 | −2.6 ± 4.5 | 2.0 | ||
| Fe | |||||||||
| CFT4 | R | 1.80 ± 0.01 | 2.34 ± 0.02 | 2.51 ± 0.02 | 3.03 ± 0.02 | 3.19 ± 0.03 | 3.62 ± 0.04 | 3.71 ± 0.03 | |
| N | 2.4 ± 0.6 | 3.4 ± 0.9 | 2.2 ± 0.6 | 0.9 ± 0.3 | 2.2 ± 0.7 | 2.2 ± 1.3 | 0.2 ± 0.1 | ||
| σ | 47 ± 18 | 62 ± 18 | 53 ± 21 | 93 ± 29 | 109 ± 20 | 67 ± 16 | 42 ± 13 | ||
| ΔE0 | 0.1 ± 3.7 | −0.9 ± 2.9 | −0.9 ± 3.2 | 1.6 ± 2.8 | 1.6 ± 2.4 | −0.9 ± 3.4 | −0.9 ± 6.0 | ||
| CFT1 | R | 1.80 ± 0.02 | 2.35 ± 0.02 | 2.53 ± 0.02 | 3.10 ± 0.03 | 3.25 ± 0.02 | 3.60 ± 0.03 | ||
| N | 2.2 ± 0.6 | 4.4 ± 1.2 | 1.9 ± 0.6 | 2.8 ± 0.9 | 0.5 ± 0.2 | 1.9 ± 0.9 | |||
| σ | 36 ± 20 | 76 ± 21 | 66 ± 22 | 106 ± 21 | 60 | 56 ± 44 | |||
| ΔE0 | −0.4 ± 4.4 | −1.4 ± 2.8 | −1.4 ± 3.2 | 1.1 ± 2.6 | 1.1 | −1.4 ± 2.9 | |||
a
N is the coordination number and R the distance (Å). σ2 is the Debye–Waller factor (mÅ) of the considered scattering path. ΔE0 is the energy of the threshold (eV). Fitting range was k = 2.7–13.5 Å−1, except T4 k = 2.7–12.3 Å−1. If no error is listed the parameter was either fixed at the listed value or at the value of that parameter for a related neighbor shell. Constraints: (numbers refer to the column number in the table of the wave). ΔE0(2) = ΔE0(1) ± 1; ΔE0(3) = ΔE0(2); ΔE0(5) = ΔE0(1) ± 1.5; ΔE0(6) = ΔE0(5); ΔE0(7) = ΔE0(1) ± 1.0. σ(2) = σ(1) + 0.02 ± 0.02; σ(3) = σ(2) + 0.01 ± 0.02; σ(5) = σ(2) ± 0.03; σ(6) = σ(5); σ(7) = σ(1) + 0.01 ± 0.01. N(2) + N(3) = 4.5 ± 1.5; 2R(7) = 2 × R(1) ± 0.01; N(7)αN(1) ± 10%.