Table 2. Shell-by-Shell Fits to Zn EXAFS Spectraa.
sample | neighbor | CN | R + ΔR (Å) | σ2 | p(F) | ΔE0 | R factor | fit profile |
---|---|---|---|---|---|---|---|---|
Zn,Na-FAU (Zn/Al = 0.2) | O | 4b | 1.945(6) | 0.0029(4) | <0.001 | 4(1) | 0.012 | FAU |
Zn | 1b | 2.920(9) | 0.003(1) | <0.001 | ||||
Zn,Na-FAU (Zn/Al = 0.8)c | O | 5.30b | 1.947(5) | 0.0060(4) | <0.001 | 5.6(7) | 0.007 | hemimorphite40 |
Zn | 7(3) | 3.32(1) | 0.017(4) | <0.001 | ||||
Zn,Na-FAU (Zn/Al = 0.8)c | O | 5.30b | 1.947(4) | 0.0058(5) | <0.001 | 5.6(6) | 0.004 | hemimorphite40 |
Si | 1.33b | 3.14(3) | 0.009(5) | 0.176 | ||||
Zn | 7.70b | 3.32(2) | 0.021(3) | 0.003 |
So2 = 0.8; coordination number (CN); k space fit window 2–11 Å–1, Fourier transform fit window 1–3.25 Å; interatomic distance (R + ΔR); disorder parameter (σ2); F-test [p(F)]; energy shift (ΔE0); goodness-of-fit parameter (R factor).
Fixed value.
Na,Zn-FAU (Zn/Al = 0.8) was fit using two methods where Si next-nearest neighbors were ignored (top) or included (bottom). FAU framework standard generated in VASP.41