Fig. 4: Dynamic rotation/libration of the Cl ligands of the [Ta/NbCl6] polyanion groups during the AIMD simulations at 600 K.
From: A sodium superionic chloride electrolyte driven by paddle wheel mechanism for solid state batteries
a, b The bond length of (a) Ta2 and (b) Nb2 and their six Cl ligands during the AIMD simulations. c, d The evolution of angle θ of the six Ta-Cl bonds in the given [TaCl6] anion groups, as illustrated in (c) for Ta2 and (d) for Ta9. e, f The evolution of angle θ of the six Nb-Cl bonds in the given [NbCl6] anion groups, as illustrated in (e) for Nb2 and (f) for Nb9. Source data for figure are provided as a Source Data file.
