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Computational searches for structures of solid oxygen under pressures in themulti TPa range have been carried out using density-functional-theory methods.We find that molecular oxygen persists to about 1.9 TPa at which it transformsinto a semiconducting square spiral-like polymeric structure (I41/acd) with aband gap of about 3.0 eV. Solid oxygen forms a metallic zig-zag chain-likestructure (Cmcm) at about 3.0 TPa, but the chains in each layer gradually mergeas the pressure is increased and a structure of Fmmm symmetry forms at about9.5 TPa in which each atom has four nearest neighbors. The superconductingproperties of molecular oxygen do not vary much with compression, although thestructure becomes more symmetric. The electronic properties of oxygen have acomplex evolution with pressure, swapping between insulating, semiconductingand metallic.

Persistence and eventual demise of oxygen molecules at terapascal pressures