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  Charge Transfer in Be−Ru Compounds

Agnarelli, L., Prots, Y., Krnel, M., Svanidze, E., König, M., Schmidt, M., et al. (2023). Charge Transfer in Be−Ru Compounds. Chemistry – A European Journal, 29(72): e202302301, pp. 1-10. doi:10.1002/chem.202302301.

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 Creators:
Agnarelli, Laura1, Author           
Prots, Yurii2, Author           
Krnel, Mitja1, Author           
Svanidze, Eteri1, Author           
König, Markus3, Author           
Schmidt, Marcus4, Author           
Burkhardt, Ulrich5, Author           
Leithe-Jasper, Andreas6, Author           
Grin, Yuri7, 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              
3Markus König, Physics of Quantum Materials, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863470              
4Marcus Schmidt, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863415              
5Ulrich Burkhardt, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863422              
6Andreas Leithe-Jasper, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863406              
7Juri Grin, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863413              

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Free keywords: Beryllium intermetallic compounds, charge transfer, chemical bonding analysis, multiatomic polar bonds, new structural prototypes
 Abstract: Abstract During the investigation of the binary system Be?Ru two new phases ? Be7Ru4 and Be12Ru7 ? with similar compositions (63.6 at. % Be and 63.2 at. % Be, respectively), are discovered. They both represent new structural prototypes. The phases are located between Be2Ru (Fe2P-type structure) and Be3Ru2 (U3Si2-type structure) in the phase diagram. This explains why their crystal structures, solved and refined from single crystal X-ray diffraction data, are described as 2D intergrowth of Fe2P and U3Si2 motives. The calculated electronic density of stats (DOS) reveals pronounced minima in the vicinity of the Fermi level for both compounds. Position-space analysis of chemical bonding exhibits the formation of three- and four-atomic polar bonds, involving both, Ru and Be, atoms, and a strong charge transfer from Be to the more electronegative Ru.

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Language(s): eng - English
 Dates: 2023-09-232023-09-23
 Publication Status: Issued
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: -
 Identifiers: DOI: 10.1002/chem.202302301
 Degree: -

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Title: Chemistry – A European Journal
  Other : Chem. Eur. J.
  Abbreviation : Chem. – Eur. J.
Source Genre: Journal
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Publ. Info: Weinheim : Wiley-VCH
Pages: e202302301 Volume / Issue: 29 (72) Sequence Number: e202302301 Start / End Page: 1 - 10 Identifier: ISSN: 0947-6539
CoNE: https://pure.mpg.de/cone/journals/resource/954926979058