Table 1. Mn EXAFS curve fitting parameters for the HS and LS S2 species a .
| Sample | Fit # | Shell | N | R/Å | σ 2/Å | R/% |
| LS S2 | 1 | Mn–O | 4 | 1.83 (0.01) | 0.005 (0.001) | 4.2 |
| Mn–O(N) | 2 | 2.00 (0.03) | 0.004 (0.001) | |||
| Mn–Mn | 1.5 | 2.72 (0.02) | 0.002 (0.002) | |||
| Mn–Mn | 0.5 | 3.24 (0.11) | 0.005 (0.001) | |||
| Mn–Ca | 0.75 | 3.36 (0.01) | 0.007 (0.001) | |||
| Mn–Ca | 0.25 | 3.89 (0.01) | 0.005 (0.001) | |||
| E 0 (eV) = –9.3 | ||||||
| HS S2 | 1 | Mn–O | 4 | 1.85 (0.03) | 0.005 (0.001) | 2.6 |
| Mn–O(N) | 2 | 2.05 (0.07) | 0.006 (0.006) | |||
| Mn–Mn | 1.5 | 2.74 (0.03) | 0.004 (0.003) | |||
| Mn–Mn | 0.5 | 3.30 (0.07) | 0.001 (0.001) | |||
| Mn–Ca | 0.75 | 3.36 (0.01) | 0.007 (0.001) | |||
| Mn–Ca | 0.25 | 4.09 (0.01) | 0.015 (0.001) | |||
| Mn–C | 3 | 4.39 (0.17) | 0.002 (0.001) | |||
| E 0 (eV) = –8.1 | ||||||
| 2 | Mn–O | 4 | 1.84 (0.03) | 0.005 (0.003) | 1.2 | |
| Mn–O(N) | 2 | 2.02 (0.06) | 0.007 (0.008) | |||
| Mn–Mn | 1 | 2.72 (0.02) | 0.001 (0.001) | |||
| Mn–Mn | 1 | 3.30 (0.05) | 0.005 (0.001) | |||
| Mn–Ca | 0.75 | 3.26 (0.14) | 0.007 (0.001) | |||
| Mn–Ca | 0.25 | 4.09 (0.01) | 0.006 (0.001) | |||
| Mn–C | 3 | 4.35 (0.14) | 0.004 (0.001) | |||
| E 0 (eV) = –11.2 | ||||||
aS02 was set to 0.85. σ2 is the Debye–Waller factor, R (%) shows the goodness of fit. The fit range of all the spectra are k = 2.4–11.3 Å–1 (R = 1–4.2 Å). Note that for Mn–Mn interactions, N = 1.5 implies that there are three similar interactions within the cluster, as the number of interactions is divided by the number of Mn in the cluster (i.e. 3/4 = 1.5) to be normalized it to per Mn. Similarly, Mn–Ca 0.5 means there are two similar Mn–Ca interactions within the cluster (i.e. 2/4 = 0.5).