Dynamic lithium distribution, structural stability and ion transport mechanism in the new ultrafast ion conductor Li10GeP2S12 are clarified with the help of atomistic molecular dynamics simulations, revealing only a weak anisotropy of Li+ diffusion, and a coupling of Li+ cation diffusion to PS43− anion rotational mobility. The role of a previously overlooked Li site and the limited structural stability at elevated temperatures are discussed for the first time.
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Adams et al. (2012) studied this question.
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