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Does anyone know why the CCCBDB database lists the tin cation and antimony atom as having the Oh point group (please see the screenshot below from CCCBDB when I look at "All molecules sorted by Point Group")? Shouldn't the Oh point group be for symmetries of a regular tetrahedron?

Wouldn't it be more suitable to list Sn+ and Sb as Kh?

enter image description here

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  • $\begingroup$ Kindly check if the electron density around the Sn$^+$ ion and Sb atom is spherically symmetric. I doubt if they are, especially considering the fact that relativistic effects are important to them. $\endgroup$
    – Hemanth Haridas
    Commented Aug 8, 2023 at 16:09
  • $\begingroup$ It seems like Sb has 5 valence electrons and Sn is the next element in the periodic table so the Sn+ ion should have the same electronic configuration as Sb. Perhaps this is significant in some way? $\endgroup$
    – Xiong Sichao
    Commented Aug 9, 2023 at 15:31
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    $\begingroup$ On the topic of spherical symmetry, here is a related thread: physics.stackexchange.com/q/610064/134583, although they're not talking about Sb or Sn+ specifically. As for the two species having the same electronic configurations: that could by why the point groups are the same, but it doesn't say why they are $O_h$. $\endgroup$
    – Nike Dattani - No Free Time
    Commented Aug 9, 2023 at 16:57
  • $\begingroup$ This says that the experimental point group for the Sn atom is $\textrm{K}_h$ but the theoretical point group at every level of theory and with every listed basis set, is $\textrm{O}_h$. For Sn+ and Sb, it's the same ($\textrm{K}_h$ experimental and $\textrm{O}_h$ for theory). There might be a typo. @HemanthHaridas is it common to look at the electron density when deciding a point group, or just the spatial arrangement of the nuclei? $\endgroup$
    – Nike Dattani - No Free Time
    Commented Aug 9, 2023 at 17:07
  • $\begingroup$ If we are looking at just an atom or an ion, there is no spatial arrangement, it's just electron density, and I think that the experimental electron density is not spherically symmetric. $\endgroup$
    – Hemanth Haridas
    Commented Aug 10, 2023 at 2:31

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