Techniques were used to reproduce amorphous model structures by simulating quenching from the molten state. The results were analysed in terms of individual pair correlation functions and atomic coordination environments. They indicated that amorphous LiAlF4 was made up of a network of corner-sharing AlF6 octahedra. The Li ions were distributed within this network, and were associated mainly with non-bridging fluorine atoms. The nature of the octahedral network was analyzed using intra‐ and inter-polyhedral bond-angle distributions, and the relative populations of bridging and non-bridging fluorine ions were calculated. The network topology was pictured via the use of ring statistics. This indicated that, although topologically well-connected, LiAlF4 contained an appreciable number of corner‐linked branch‐like AlF6 chains. The movement of Li ions within the network was predicted using estimates of the mean-square displacement, diffusion coefficient and Li-ion activation energy. Various regimes of lithium-ion movement were identified, with both diffusive and sessile Li ions observed. For migrating ions, a typical trajectory was explained in terms of a hopping mechanism for Li transport.

Predicted Structure, Thermo-Mechanical Properties and Li Ion Transport in LiAlF4 Glass. Stechert, T.R., Rushton, M.J.D., Grimes, R.W., Dillon, A.C.: Journal of Non-Crystalline Solids, 2012, 358[16], 1917-23