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Computational Study of Li Ion Electrolytes Composed of
Li3AsS4 Alloyed with Li4GeS4
and N.A.W. Holzwarth
Journal of the Electrochemical Society 163, A2079-A2088
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.