. 2018 May 23;148(20):204302. doi: 10.1063/1.5024693

TABLE I.

Fits of Fourier filtered first-shell K-edge EXAFS for [Cu(aq)]²⁺ in 40% aqueous frozen glass.

1,3-Propanediol
	JT-octahedral		Square pyramid		Split axial
Scatterer	[CN] R (Å)^a	σ² × 10³ (Å²)	[CN] R (Å)^a	σ² × 10³ (Å²)	[CN] R (Å)^a	σ² × 10³ (Å²)
O_eq	[4] 1.97 ± 0.002	4.19	[4] 1.96 ± 0.002	4.27	[4] 1.96 ± 0.001	4.32
O_ax1	[2] 2.29 ± 0.004	9.10	[1] 2.29 ± 0.007	5.04	[1] 2.24 ± 0.003	1.90
O_ax2	…	…	…	…	[1] 2.38 ± 0.004	2.58
ΔE (eV)	−6.925 0		−7.375		−7.597
Fit Δχ^2,^b	0.131 2		0.2100		0.084 3
F_M^c	3.89		10.4		…

1,5-Pentanediol
O_eq	[4] 1.97 ± 0.001	4.15	[4] 1.97 ± 0.002	4.25	[4] 1.97 ± 0.001	4.30
O_ax1	[2] 2.29 ± 0.004	10.66	[1] 2.28 ± 0.007	5.96	[1] 2.23 ± 0.002	2.44
O_ax2	…	…	…	…	[1] 2.37 ± 0.003	3.03
ΔE (eV)	−6.433 3		−7.0545		−6.690 3
Fit Δχ^2,^b	0.077 55		0.1269		0.039 72
F_M^c	3.14		7.26		…

^{^a}

[CN] is the coordination number; uncertainty in Cu–O distance is the e.s.d. calculated by the fit; systematic error in Cu–O is about ±0.01 Å.

^{^b}

Δχ² = $[\sum {(d a t a - f i t)}^{2}] / (N o . o f p o i n t s - N o . o f v a r i a b l e s)$ .

^{^c}

$F_{M} = [(Δ χ_{1}^{2} - Δ χ_{2}^{2}) / (υ_{1} - υ_{2})] / (Δ χ_{2}^{2} / υ_{2})$ , where ν = N_ind-N_par, and F_M was calculated relative to the split axial fit.^67,68