From Zintl to Wade: Ba 3 LiGa 5 – A Structure Pattern with Pyramidal Cluster Chains –[Ga 5 ] n

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 Ba 3 LiGa 5 (space group Immm, a = 6.2720(2) Å, b = 6.5872(2) Å, c = 12.6878(8) Å). A combination of qua...

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Published in:European journal of inorganic chemistry 2020-08, Vol.2020 (29), p.2842-2849
Main Authors: Kotsch, Matthias, Prots, Yurii, Ormeci, Alim, Bobnar, Matej, Wagner, Frank R., Senyshyn, Anatoliy, Grin, Yuri
Format: Article
Language:English
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Summary: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 Ba 3 LiGa 5 (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 [Ga 5 ] clusters. Analysis of chemical bonding by means of the electron localizability approach confirmed the presence nido ‐[Ga 5 ] 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.
ISSN:1434-1948
1099-0682
DOI:10.1002/ejic.202000413