Be(3)Ru: Polar Multiatomic Bonding in the Closest Packing of Atoms

The new phase Be(3)Ru crystallizes with TiCu(3)‐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 Be(3)Ru has a pseudo‐gap close to the Fermi level. A stron...

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Autores principales: Agnarelli, Laura, Prots, Yurii, Schmidt, Marcus, Krnel, Mitja, Svanidze, Eteri, Burkhardt, Ulrich, Leithe‐Jasper, Andreas, Grin, Yuri
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2022
Materias:
Research Articles
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9210927/
https://www.ncbi.nlm.nih.gov/pubmed/35726898
http://dx.doi.org/10.1002/open.202200118
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author Agnarelli, Laura
Prots, Yurii
Schmidt, Marcus
Krnel, Mitja
Svanidze, Eteri
Burkhardt, Ulrich
Leithe‐Jasper, Andreas
Grin, Yuri
author_facet Agnarelli, Laura
Prots, Yurii
Schmidt, Marcus
Krnel, Mitja
Svanidze, Eteri
Burkhardt, Ulrich
Leithe‐Jasper, Andreas
Grin, Yuri
author_sort Agnarelli, Laura
collection PubMed
description The new phase Be(3)Ru crystallizes with TiCu(3)‐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 Be(3)Ru 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 Be(5)Pt and Be(21)Pt(5) compounds. The unusual crystal chemical feature of Be(3)Ru 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. Be(3)Ru is a diamagnet displaying metallic electrical resistivity.
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spelling pubmed-92109272022-06-28 Be(3)Ru: Polar Multiatomic Bonding in the Closest Packing of Atoms Agnarelli, Laura Prots, Yurii Schmidt, Marcus Krnel, Mitja Svanidze, Eteri Burkhardt, Ulrich Leithe‐Jasper, Andreas Grin, Yuri ChemistryOpen Research Articles The new phase Be(3)Ru crystallizes with TiCu(3)‐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 Be(3)Ru 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 Be(5)Pt and Be(21)Pt(5) compounds. The unusual crystal chemical feature of Be(3)Ru 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. Be(3)Ru is a diamagnet displaying metallic electrical resistivity. John Wiley and Sons Inc. 2022-06-21 /pmc/articles/PMC9210927/ /pubmed/35726898 http://dx.doi.org/10.1002/open.202200118 Text en © 2022 The Authors. Published by Wiley-VCH GmbH https://creativecommons.org/licenses/by-nc-nd/4.0/This is an open access article under the terms of the http://creativecommons.org/licenses/by-nc-nd/4.0/ (https://creativecommons.org/licenses/by-nc-nd/4.0/) License, which permits use and distribution in any medium, provided the original work is properly cited, the use is non‐commercial and no modifications or adaptations are made.
spellingShingle Research Articles
Agnarelli, Laura
Prots, Yurii
Schmidt, Marcus
Krnel, Mitja
Svanidze, Eteri
Burkhardt, Ulrich
Leithe‐Jasper, Andreas
Grin, Yuri
Be(3)Ru: Polar Multiatomic Bonding in the Closest Packing of Atoms
title Be(3)Ru: Polar Multiatomic Bonding in the Closest Packing of Atoms
title_full Be(3)Ru: Polar Multiatomic Bonding in the Closest Packing of Atoms
title_fullStr Be(3)Ru: Polar Multiatomic Bonding in the Closest Packing of Atoms
title_full_unstemmed Be(3)Ru: Polar Multiatomic Bonding in the Closest Packing of Atoms
title_short Be(3)Ru: Polar Multiatomic Bonding in the Closest Packing of Atoms
title_sort be(3)ru: polar multiatomic bonding in the closest packing of atoms
topic Research Articles
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9210927/
https://www.ncbi.nlm.nih.gov/pubmed/35726898
http://dx.doi.org/10.1002/open.202200118
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