Comments welcome via email:
Simulations of Its Structure and Electrolyte Properties
Society Transactions 73 231-240 (2016)
First principles simulations show that the ground state crystal
structure of Li4SnS4 is isomorphous to
Li4GeS4, in agreement with experiment,
and having interstitial sites in void channels along the c-axis.
The simulations also show that a slightly meta-stable structure
formed by moving Li ions from their central sites to the
interstitial positions, consistent with X-ray patterns resulting from
relatively low temperature synthesis methods. The simulations suggest
that the Li4SnS4∗ material has favorable
ion conducting properties.