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Figure 17
(a) A comparison of the experimental Zn K-edge XANES spectra of bulk ZnO (filled circles) and the Thiol sample (black, open circles) [from Guglieri et al. (2014BB94)] and the theoretical signal computed for a ZnO cluster in which the oxygen atoms in the first coordination shell have been progressively substituted by S atoms and the Zn—S interatomic distance is set equal to that of bulk ZnS. (b) The same as part (a) for the case of spectra obtained by adding the theoretical signal computed for an 8 Å ZnO cluster and the same cluster in which the four O next-neighbours have been substituted by S and by imposing the Zn—S interatomic distance of w-ZnS (ZnOS) with different relative weights: pure ZnO (black, solid line), 90% ZnO + 10% ZnOS (green, dashed line), 75% ZnO + 25% ZnOS (blue, dotted line), 50% ZnO + 50% ZnOS (red, dot-dashed line).

IUCrJ
Volume 1| Part 6| October 2014| Pages 571-589
ISSN: 2052-2525
doi:10.1107/S2052252514021101