Revealing the Structure of Barium Oxyfluoroborate Glasses Using Molecular Dynamics, Total Neutron Scattering, and Nuclear Magnetic Resonance

Oxyfluoroborate glasses and glass-ceramics have attracted significant interest for optical, photonic, and sensing applications due to their tunable structural properties and low phonon energy environment. In this work, total neutron scattering, nuclear magnetic resonance, and molecular dynamics simulations were used to study the structural changes observed in samples of the NaF (100 – x) (BaO·2B2O3) system with x = 0–35% (% in mol). An increase in the N4 fraction was observed, which can be explained by the variation in the proportion of BO3F and BO2F structures present in the sample.