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From Zintl to Wade: Ba3LiGa5 – A Structure Pattern with Pyramidal Cluster Chains –[Ga5]n–

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Kotsch,  Matthias
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Prots,  Yurii
Yuri Prots, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Ormeci,  Alim
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Bobnar,  Matej
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Wagner,  Frank R.
Frank Wagner, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Grin,  Yuri
Juri Grin, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Citation

Kotsch, M., Prots, Y., Ormeci, A., Bobnar, M., Wagner, F. R., Senyshyn, A., et al. (2020). From Zintl to Wade: Ba3LiGa5 – A Structure Pattern with Pyramidal Cluster Chains –[Ga5]n–. European Journal of Inorganic Chemistry, (29), 2842-2849. doi:10.1002/ejic.202000413.


Cite as: https://hdl.handle.net/21.11116/0000-0006-BF3D-0
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. © 2020 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.