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The untypical high-pressure Zintl phase SrGe6

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

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Castillo,  Rodrigo
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Hübner,  Julia M.
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Wosylus,  Aron
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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Bobnar,  Matej
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

Schwarz, U., Castillo, R., Hübner, J. M., Wosylus, A., Prots, Y., Bobnar, M., et al. (2020). The untypical high-pressure Zintl phase SrGe6. Zeitschrift für Naturforschung, Teil B: Anorganische Chemie, Organische Chemie, 75(1-2), 209-216. doi:10.1515/znb-2019-0197.


Cite as: https://hdl.handle.net/21.11116/0000-0005-DBE5-2
Abstract
The binary strontium germanide SrGe6 was synthesized at high-pressure high-temperature conditions of approximately 10 GPa and typically 1400 K before quenching to ambient conditions. At ambient pressure, SrGe6 decomposes in a monotropic fashion at T = 680(10) K into SrGe2 and Ge, indicating its metastable character. Single-crystal X-ray diffraction data indicate that the compound SrGe6 adopts a new monoclinic structure type comprising a unique three-dimensional framework of germanium atoms with unusual cages hosting the strontium cations. Quantum chemical analysis of the chemical bonding shows that the framework consists of three- A nd four-bonded germanium atoms yielding the precise electron count Sr[(4bGe0]4[(3b)Ge-]2 in accordance with the 8-N rule and the Zintl concept. Conflicting with that, a pseudo-gap in the electronic density of states appears clearly below the Fermi level, and elaborate bonding analysis reveals additional Sr-Ge interactions in the concave coordination polyhedron of the strontium atoms. © 2020 Ulrich Schwarz et al., published by De Gruyter, Berlin/Boston.