The structural and bonding properties of liquid boron oxide were studied by ab initio molecular dynamics simulations. It was seen that, even in the liquid state, boron atoms were predominantly threefold coordinated to oxygen atoms, and most of the oxygen atoms bridged two adjacent boron atoms. The neighboring atoms were connected to each other with single covalent bonds, and there existed no homopolar bonds, as in the crystalline and vitreous states. It was found that a non-bridging oxygen double-bonded to a twofold-coordinated boron was always involved with atomic diffusion, accompanied by the rearrangement of the covalent bonds.

Mechanism of Atomic Diffusion in Liquid B2O3: an ab initio Molecular Dynamics Study. Ohmura, S., Shimojo, F.: Physical Review B, 2008, 78[22], 224206