Qualitative reasoning based on the Hückel model and symmetry aspects of Jahn–Teller instabilities leads to two plausible structures for the recently reported Ti8C12 cluster, with full pairing of electron spins occurring not for the tetrahedral (Th) cage but for a trigonal (D3d) alternative.
A. Ceulemans and P. W. Fowler, J. Chem. Soc., Faraday Trans., 1992, 88, 2797 DOI: 10.1039/FT9928802797
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