Curve-fitting results for selenium EXAFS data.
| N a | r b (Å) | σ 2 c (Å2) | ΔEd (eV) | R-factore | ||
|---|---|---|---|---|---|---|
| SolA0.5H | Se–O | 3f | 1.71(1) | 0.0048(9) | 9(1) | 18 |
| SolA8H | Se–O | 1.8(1) | 1.70(1) | 0.0016(5) | 5.8(5) | 7.9 |
| Se–Cl | 1.1(1) | 2.29(1) | 0.0065(6) | |||
| SolB0.5H | Se–O | 4.4(4) | 1.633(4) | 0.0014(6) | 8(1) | 13 |
| ExSolA | Se–O | 1.0(2) | 1.64(2) | 0.002(1) | 5(1) | 14 |
| Se–Cl | 2.0(3) | 2.28(2) | 0.006 (1) | |||
| ExSolB | Se–O | 3.8(3) | 1.632(4) | 0.0018(5) | 5(1) | 8.5 |
| Crystal structures | ||||||
| [Na2SeO3]g | Se–O | 3 | 1.71h | |||
| [SbCl5·SeOCl2]i | Se–O | 1 | 1.69 | |||
| Se–Cl | 2 | 2.12h | ||||
| [TiCl3(SeOCl2)2]2(μ-O)j | Se–O | 1 | 1.644 | |||
| Se–Cl | 2 | 2.145h | ||||
| [(NH4)4H2(SeO4)3]k | Se–O | 4 | 1.64h |
a
Coordination number.
b
Bond distance (Å).
c
Debye–Waller factor squared (Å2).
d
The shift in threshold energy (eV).
e
Residual: R-factor = Σ|k3χ(k)obs − k3χ(k)calc|/Σ|k3χ(k)obs| × 100.
f
Fixed parameter.
g
Ref. 26.
h
Averaged bond distances.
i
Ref. 28.
j
Ref. 33.
k
Ref. 27. Estimated errors are shown in parentheses.