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Be3Ru: Polar Multiatomic Bonding in the Closest Packing of Atoms

MPS-Authors
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Agnarelli,  Laura
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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Schmidt,  Marcus
Marcus Schmidt, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Krnel,  Mitja
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Svanidze,  Eteri
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Burkhardt,  Ulrich
Ulrich Burkhardt, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Leithe-Jasper,  Andreas
Andreas Leithe-Jasper, 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

Agnarelli, L., Prots, Y., Schmidt, M., Krnel, M., Svanidze, E., Burkhardt, U., et al. (2022). Be3Ru: Polar Multiatomic Bonding in the Closest Packing of Atoms. ChemistryOpen, 11(6): e202200118, pp. 1-7. doi:10.1002/open.202200118.


Cite as: https://hdl.handle.net/21.11116/0000-000A-DCD3-0
Abstract
Abstract The new phase Be3Ru crystallizes with TiCu3-type structure (space group Pmmn (59), a=3.7062(1)?Å, b=4.5353(1)?Å, c=4.4170(1)?Å), a coloring variant of the hexagonal closest packing (hcp) of spheres. The electronic structure revealed that Be3Ru has a pseudo-gap close to the Fermi level. A strong charge transfer from Be to Ru was observed from the analysis of electron density within the Quantum Theory of Atoms in Molecules (QTAIM) framework and polar three- and four-atomic Be?Ru bonds were observed from the ELI?D (electron localizability indicator) analysis. This situation is very similar to the recently investigated Be5Pt and Be21Pt5 compounds. The unusual crystal chemical feature of Be3Ru is that different charged species belong to the same closest packing, contrary to typical inorganic compounds, where the cationic components are located in the voids of the closest packing formed by anions. Be3Ru is a diamagnet displaying metallic electrical resistivity.