Figure 10.

Optimized structures for Sn(II)-β and Sn(IV)-β, with stabilized H₂O clusters created around the Sn(II) site. Each image is labeled by n, which represents the number of H₂O molecules in the model. The top figures in each case are viewed along the yz-plane for the complete simulation cell. The bottom figures, which are viewed along the xy-plane, show the change in structure during the conversion of Sn(II) to Sn(IV), with the production of H₂ mediated by H₂O (shown in the dashed black boxes). Red, beige, white, gray, and gray atoms represent O, Si, H, C, and Sn, respectively. Results for n = 0 and n = 3 are reused from ref (33).