Fig. 6: The relationships between [PS4]3− polyanion groups (5#-P, 6#-P, 7#-P and 8#-P) and their adjacent Li ions during [PS4]3− rotation time for 300 K MLMD simulations of Li7P3S11. | npj Computational Materials

Fig. 6: The relationships between [PS4]3− polyanion groups (5#-P, 6#-P, 7#-P and 8#-P) and their adjacent Li ions during [PS4]3− rotation time for 300 K MLMD simulations of Li7P3S11.

From: Machine learning molecular dynamics simulation identifying weakly negative effect of polyanion rotation on Li-ion migration

Fig. 6

2D probability density distribution (\({\rho }_{r,\theta }^{2D}\)) of P-S-Li angles θ and distance r between S ligands and Li ion in the first shell of a 5#-, b 6#-, c 7#-, and d 8#-[PS4]3− polyanions, respectively; e diffusion trajectories of each Li ion near rotational 5#- and 6#-[PS4]3− polyanions; f Pearson correlation coefficients between angular velocity vectors of S ligands in rotational 5#- and 6#-[PS4]3− polyanions and their adjacent Li ions; g diffusion trajectories of each Li ion near rotational 7#- and 8#-[PS4]3− polyanions; h Pearson correlation coefficients between angular velocity vectors of S ligands in rotational 7#- and 8#-[PS4]3− polyanions and their adjacent Li ions; evolutions of diffusion coefficient for Li groups near and far away from rotational i 5#-, j 6#-, k 7#-, and l 8#-[PS4]3− polyanions, respectively.

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