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Computational Study of Li Ion Electrolytes Composed of Li3AsS4 Alloyed with Li4GeS4

Ahmad Al-Qawasmeh and N.A.W. Holzwarth
Journal of the Electrochemical Society 163, A2079-A2088 (2016)   Local copy

First principles computational techniques are used to study properties of promising Li ion electrolytes, recently developed at Oak Ridge National Laboratory, based on alloys having the composition Li3 + xAs1 − xGexS4. The crystal structure of pure Li3AsS4 is found to be characterized by the Pmn21 space group. Based on modifications of this structure, reasonable models of the x = 1/4 and x = 1/3 alloys are found to be in good agreement with the experimental X-ray diffraction patterns and to be consistent with the measured trends in Li ion conduction. As a consequence of their Pmn21-based structures, interstitial and interstitialcy mechanisms are found to be important for the Li ion conduction processes in these systems.