Nearly close-packed atomic arrangements in BaTi2O5 glass

Abstract

Recent advancements in glass synthesis have led to the creation of novel oxide glasses without tetrahedral corner-sharing networks. Of particular interest are glasses with high atomic packing densities, showcasing improved functionalities. Conventional analyses revealed the presence of not only four-coordinated polyhedra but also five- or six-coordinated polyhedra, which are connected via corner-sharing, edge-sharing, or face-sharing linkages. This study adapted the reduced atomic arrangement (RAA) method to analyze densely packed oxide glasses. The RAA method revealed a near-close-packed structure within a 10 Å range throughout BaTi2O5 glass, with Ba2+ and O2− ions arranged accordingly. Moreover, the structural model derived from relaxing the closest-packed arrangement via molecular dynamics simulations faithfully replicated the X-ray diffraction data. These findings suggest that minor deviations from the closest-packed atomic arrangement can initiate glass formation without corner-sharing tetrahedral networks. The RAA method proves highly effective in understanding glass formation mechanisms in unconventional oxide glasses.