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  Be3Ru: Polar Multiatomic Bonding in the Closest Packing of Atoms

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.

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 Creators:
Agnarelli, Laura1, Author           
Prots, Yurii2, Author           
Schmidt, Marcus3, Author           
Krnel, Mitja1, Author           
Svanidze, Eteri1, Author           
Burkhardt, Ulrich4, Author           
Leithe-Jasper, Andreas5, Author           
Grin, Yuri6, Author           
Affiliations:
1Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863405              
2Yuri Prots, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863424              
3Marcus Schmidt, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863415              
4Ulrich Burkhardt, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863422              
5Andreas Leithe-Jasper, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863406              
6Juri Grin, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863413              

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Free keywords: beryllium, hexagonal closest packing, intermetallic compound, polar multiatomic bonds, ruthenium
 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.

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Language(s): eng - English
 Dates: 2022-06-212022-06-21
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: -
 Identifiers: DOI: 10.1002/open.202200118
 Degree: -

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Title: ChemistryOpen
Source Genre: Journal
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Publ. Info: Weinheim : Wiley-VCH
Pages: e202200118 Volume / Issue: 11 (6) Sequence Number: e202200118 Start / End Page: 1 - 7 Identifier: ISSN: 2191-1363
CoNE: https://pure.mpg.de/cone/journals/resource/2191-1363