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Charge Transfer in Be−Ru Compounds

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;

/persons/resource/persons265604

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;

/persons/resource/persons126702

König,  Markus
Markus König, Physics of Quantum Materials, 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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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., 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.


Cite as: https://hdl.handle.net/21.11116/0000-000D-E334-8
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.