XAFS and XRD Study of a Prussian Blue Analogue Cathode Iron Hexacyanocobaltate

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XAFS and XRD Study of a Prussian Blue Analogue Cathode Iron Hexacyanocobaltate ( xafs-and-xrd-study-prussian-blue-analogue-cathode-iron-hexac )

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Condens. Matter 2018, 3, 36 7 of 13 Table 1. EXAFS fitting results. Results for powder, pristine, and cycled samples are reported. Please refer to the Supplementary Materials for the correspondence between spectra number and cycling advancement. Powder Pristine C10 1.861(5) 0.0020(7) C15 1.855(6) C20 1.858(4) 0.0016(7) C30 1.860(5) 0.0017(9) 1.182(7) 0.002(1) 2.055(7) 0.009(2) 2.015(9) 0.003(2) 4(3) 10(8) 7124.3 7717.4 C42 1.856(6) 0.002(1) 1.184(7) 0.002(1) 2.052(8) 0.007(2) 2.00(1) 0.003(2) 4(3) 9(8) 7124.9 7717.2 C50 1.859(5) 0.002(1) 1.183(6) 0.006(2) 2.057(7) 0.011(2) 2.008(8) 0.002(1) 4(3) 9(8) 7124.3 7717.3 C55 1.859(5) 0.0015(9) 1.182(6) 0.005(2) 2.057(7) 0.009(2) 2.009(9) 0.003(1) 5(4) 9(8) 7123.7 7717.3 C60 0.006(2) 4(3) 9(8) 7123.5 7717.4 0.005(2) 2.06(1) 0.007(3) Fe-O/Å 2.09(2) 2.02(1) 2.02(2) 2.03(1) σ2 Fe-O/Å2 σ2 Co-C-N/deg2 σ2 Fe-N-C/deg2 E0 (Fe)/eV E0 (Co)/eV 0.006(3) 4(3) 9(6) 7121.4(6) 7717.8(6) 0.005(3) 4(3) 10(8) 7123.4 7717.5 0.004(2) 4(2) 10(8) 7123.2 7718.4 0.004(2) 4(3) 3(2) 7123.7 7717.2 0.004(1) 4(3) 9(8) 7122.9 7717.4 0.005(2) 5(4) 9(8) 7122.4 7717.4 0.0013(6) 2.065(6) 0.005(1) 0.003(1) 2.063(7) 0.005(2) 2.036(8) 0.002(1) 4(3) 10(9) 7124.2 7717.3 CNchain 3.5(3) 3.5(5) 3.3(3) 3.3(5) 3.0(3) 3.3(3) 3.4(5) 3.6(5) 3.0(4) 2.8(4) 3.1(3) 2.9(5) CN3 (Fe-O) CN8c (M8c = K) 1 S02 (Fe) S02 (Co) a/2/Å 2 106 χ2 -like residual 1.8(5) FIX 2 0.66(4) 0.71(3) 5.12 3.63 1.9(3) FIX 2 0.65(4) 0.76(4) 5.1 5.83 2.0(4) 2.2(3) 1.7 1.2 0.66(3) 0.66(4) 0.77(4) 0.73(3) 5.11 5.1 5.91 5.8 2.2(3) 2.7(3) 2.9(4) 0.5 0 0 0.66(3) 0.65(3) 0.66(3) 0.72(3) 0.74(3) 0.73(4) 5.1 5.09 5.09 5.72 6.5 7.22 2.6(3) 2.6(3) 0.3 0.3 0.65(3) 0.66(3) 0.78(4) 0.72(4) 5.1 5.1 6.02 5.34 2.4(3) 2.0(3) 2.3(4) 0.5 0.5 0.5 0.66(3) 0.69(6) 0.65(3) 0.72(3) 0.73(3) 0.72(3) 5.1 5.1 5.1 4.95 4.98 4.44 C65 1.861(4) 0.002(1) 1.184(7) 0.004(2) 2.057(5) 0.007(2) 2.02(1) 2.02(2) 2.02(1) C70 Co-C (N)/Å σ2 Co-C/Å2 C≡N/Å σ2 C≡N/Å2 Fe-N/Å σ2 Fe-N/Å2 1.862(3) 0.0016(5) 1.187(5) 0.007(2) 2.077(8) 0.007(2) 1.860(4) 0.002(1) 1.185(5) 0.005(2) 2.063(7) 0.004(2) 0.002(1) 1.187(7) 1.18(1) 1.18(1) 1.861(5) 0.0014(6) 1.184(6) 0.0012(4) 2.054(6) 0.006(1) 1.860(4) 0.0014(7) 1.186(6) 0.004(1) 2.059(7) 0.006(1) 1 During lithiation process, potassium was still considered to obtain a qualitative trend, since Li+ ions slightly contribute to the scattering signal. 2 Data obtained from geometrical evaluation.

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