. Author manuscript; available in PMC: 2014 Jan 14.

Published in final edited form as: J Am Chem Soc. 2008 Oct 21;130(45):15022–15027. doi: 10.1021/ja804365e

Table 1.

Mn K-Edge EXAFS Fitting Results^a

	Mn–O			Mn–O/N			Mn–Fe

S₀	N	R	σ²	N	R	σ²	N	R	σ²	E₀	F
0.8	1	1.74	0.0033	4	1.95	0.0038	1	2.91	0.0014	−3.8	0.237
	0			4	1.96	0.0057	1	2.92	0.0015	0.1	0.317
0.9	1	1.73	0.0037	4	1.94	0.0047	1	2.91	0.0020	−4.3	0.240
	0			4	1.96	0.0069	1	2.92	0.0021	−0.3	0.337
1.0	1	1.76	0.0053	3	1.95	0.0032	1	2.91	0.0027	−3.9	0.239
	0			4	1.96	0.0081	1	2.92	0.0026	−0.6	0.362
range		1.73–1.76			1.94–1.96			2.91–.92

Best three- and two-shell fits for a given S₀ are listed. Best overall fit is in bold. Additional fits can be found in the Supporting Information. Metal coordination numbers from four to seven were considered. Fits were performed over the region of k= 1–1.6 Å⁻¹. Coordination number N, interatomic distance R (Å), mean-square deviation in R, σ² (Å²), and the threshold energy shift E₀ (eV) are listed. N was constrained during fits. The fit-error F is defined as (Σk⁶(χ_exptl – χ_calc)²/Σk^6χ_exptl²)^1/2.