I tried considering that according to LCAO-MO theory $\ce{O2}$ is paramagnetic, which is confirmed by experimental evidence. Since octaoxygen has the crystal structure in figure, I thought there is a kind of overlapping of the molecular orbitals $\pi^{\ast}$ of each $\ce{O2}$ with the others so that the unpaired electrons of one molecule pair with the unpaired electrons of the adjacent molecule, one by one.

I realise this is only an intuitive answer, but I am not much acquainted with quantum mechanics and applied group theory.

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    $\begingroup$ This picture of O8 isn't a crystal structure, more of a lame picture of a thing that defies such depiction. The thing is that it is an actual O8 molecule, not some loose tetramer. But no, I don't know how it is possible. $\endgroup$
    – Mithoron
    Feb 20, 2022 at 23:10
  • $\begingroup$ I think what I really mean is sufficiently clear. Anyway, thanks for the invaluable help, I would never have imagined. $\endgroup$
    – Colard
    Feb 20, 2022 at 23:41
  • $\begingroup$ I think one would need to use something like cluster MO theorey here. $\endgroup$ Feb 21, 2022 at 7:35
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    $\begingroup$ But you would need to perform the actual orbital calculations (say using a DFT program) to know how these hybrid orbitals order in energy, so you can aufbau these eight electrons on them. Perhaps a paper worth publishing. $\endgroup$
    – Arc
    Feb 22, 2022 at 1:20
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    $\begingroup$ @Arc Regarding your first comment, oxygen cannot expand the valence shell since it belongs to the second period. $\endgroup$
    – Colard
    Feb 22, 2022 at 16:26


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