Fig. 4: The optimized structure of the early isomer.
From: Filming ultrafast roaming-mediated isomerization of bismuth triiodide in solution
a Side views and b top views of the structure of the early isomer optimized in the global fit analysis (middle) in comparison with the structures of the ground-state BiI3 (left) and late isomer (right). Green and magenta spheres stand for Bi and I atoms, respectively, and three I atoms are labeled with a, b, and c. Among the three I atoms, Ic is highlighted with an orange circle for a more clear comparison of the structures. Side views of the molecules are shown to visualize the overall structures, while top views of the molecules are shown to represent the dihedral angles. The early isomer has the structure that can switch to either the ground-state or the late isomer of BiI3 mainly by closing or opening of its Bi-Ib-Ic angle by ~40°. The error values in parentheses correspond to one standard-deviation of each structural parameter used in the global fit analysis.
