Fig. 6: Simulated Na+-ion diffusivity and anion dynamics in NaTaCl6 at room temperature from DPMD. | Nature Communications

Fig. 6: Simulated Na+-ion diffusivity and anion dynamics in NaTaCl6 at room temperature from DPMD.

From: A sodium superionic chloride electrolyte driven by paddle wheel mechanism for solid state batteries

Fig. 6

a, b Comparison of (a) energies and (b) forces predicted using deep potential model and DFT calculations for NaTaCl6. c [TaCl6] polyhedral frameworks of ordered NaTaCl6 and disordered NaTaCl6. d, e The evolution of angle θ of the six Ta-Cl bonds of the given [TaCl6] anion group in (d) ordered NaTaCl6 and (e) disordered NaTaCl6. f Calculated MSDs of Na+-ions from the representative ordered and disordered models of NaTaCl6 over a duration of 10 ns at 300 K. Source data for figure are provided as a Source Data file.

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