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. 2022 Sep 6;2(10):2295–2306. doi: 10.1021/jacsau.2c00325

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
a

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).

b

Fixed value.

c

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