Abstract
Investigation of the correlation between the crystal structure, electronegativity difference and valence electron concentration in intermetallic gallides lead to the discovery of the new compound Ba3LiGa5 (space group Immm, a = 6.2720(2) Å, b = 6.5872(2) Å, c = 12.6878(8) Å). A combination of quantum chemical bonding analysis with NMR study revealed the gallium substructure to be formed of chains built of the interconnected pyramidal [Ga5] clusters. Analysis of chemical bonding by means of the electron localizability approach confirmed the presence nido‐[Ga5] Wade clusters. Lithium species are not only required for the purpose of charge compensation, but also – analogous to a transition metal – occupies partially the same crystallographic position as gallium.
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