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Hamawandi et al. Energy Mater. 2025, 5, 500065 https://dx.doi.org/10.20517/energymater.2024.204 Page 11 of 20

2
Figure 6. Temperature dependence of the experimental EXAFS spectra [χ(k)k ] and their Fourier transforms (FTs) for the Sb and Te K-
edges in Sb Te (A and B) and Bi L -edge and Te K-edge in Bi Te (C and D). The FTs were calculated in the k-space range of
2 3 3 2 3
-1
3.0-15.4 Å , and only the FT modulus is shown for clarity.

Figure 7. Temperature-dependent radial distribution functions (RDFs) g(r) calculated from the results of RMC/EA simulations for
Sb Te (A and B) and Bi Te (C and D). Vertical lines show calculated average interatomic distances at 10 K (blue) and 300 K (red).
2
3
3
2
The nearest atom pairs are indicated for clarity. The Te2-Te2 atom pairs from different layers are highlighted in red.
and from about 3.24 to 3.26 Å in Bi Te when heated from 10 up to 300 K. The Bi-Te interatomic distances
2
3
are larger relative to Sb-Te due to differences in the radii of Bi and Sb atoms. Indeed, the ionic radius of
sixfold coordinated Bi (1.03 Å) is larger than that of Sb (0.76 Å) . Notably, both Sb Te and Bi Te
[52]
3+
3+
2
3
2
3