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. Author manuscript; available in PMC: 2022 May 10.
Published in final edited form as: J Am Chem Soc. 2020 Nov 10;142(48):20419–20425. doi: 10.1021/jacs.0c09108

Table 1.

EXAFS Fitting Results for Raw and Fourier-Filtered APX-II Dataa

Fe─N
 Fe─O
N R σ 2 N R σ 2 E 0 errorb
raw data 5 1.99 0.002 1 1.68   0.004 −15 0.277
5 2.04 0.006 1 1.96 −0.002 −12 0.357
5 1.99 0.002 0 −17 0.365
6 1.99 0.003 0 −16 0.402
Fourier-filtered data 5 1.99 0.003 1 1.68   0.003 −16 0.23
5 1.99 0.002 0 −18 1.01
5 2.03 0.005 1 1.95 −0.001 −15 1.15
6 1.99 0.003 0 −18 1.32
5 1.99 0.002 1 1.88   0.003 −21 1.53
a

Data were fit over the region k = 3–15 Å−1. Coordination number N, interatomic distance R (Å), mean square deviation in R (the Debye–Waller factor), σ2 (Å2), and the threshold energy shift E0 (eV).

b

The fit errors listed for the raw data come from the weighted F factor which is defined as [Σk6(χexptl – χcalcd)2/Σk6 χ2exptl]1/2. EXAFSPAK does not report a weighted F factor for fits of Fourier-filtered data. For fits of the Fourier-filtered data, the errors listed are the sum of the squares between the calculated and the Fourier-filtered data divided by 100. Best fits are shown in bold. Alternative fits with different coordination numbers are shown also. Coordination numbers, N, were constrained during the fits. Distance and Debye–Waller values shown in italic were constrained during the fit.