Abstract
The results of molecular dynamics (MD) simulations of δ-B2O3 are analyzed with a view to obtaining an increased understanding of the structure of the Bi3+ and O2- sub-lattices. The existence of cube-edge O2- interstitials and of Willis-like disorder is confirmed by density maps. The onset of fast-ion conduction is associated with changes in the structure of both sub-lattices. Interpretation of the results suggests the existence of more than one fluorite form, differing in the structure of the O2- sublattice.