BaGe6 and BaGe6-x : Incommensurately Ordered Vacancies as Electron Traps

Akselrud, Lev; Wosylus, Aron; Castillo, Rodrigo; Aydemir, Umut; Prots, Yurii; Schnelle, Walter; Grin, Yuri; Schwarz, Ulrich

doi:10.1021/ic5021065

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BaGe₆ and BaGe_6-x : Incommensurately Ordered Vacancies as Electron Traps

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Akselrud, Lev
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Wosylus, Aron
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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Aydemir, Umut
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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Schnelle, Walter
Walter Schnelle, Inorganic Chemistry, 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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Schwarz, Ulrich
Ulrich Schwarz, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Citation

Akselrud, L., Wosylus, A., Castillo, R., Aydemir, U., Prots, Y., Schnelle, W., et al. (2014). BaGe₆ and BaGe_6-x: Incommensurately Ordered Vacancies as Electron Traps. Inorganic Chemistry, 53(24), 12699-12705. doi:10.1021/ic5021065.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0024-9FEC-F

Abstract

We report the high-pressure high-temperature synthesis of the germanium-based framework compounds BaGe6 (P = 15 GPa, T = 1073 K) and BaGe6-x (P = 10 GPa, T = 1073 K) which are metastable at ambient conditions. In BaGe6-x, partial fragmentation of the BaGe6 network involves incommensurate modulations of both atomic positions and site occupancy. Bonding analysis in direct space reveals that the defect formation in BaGe6-x is associated with the establishment of free electron pairs around the defects. In accordance with the electron precise composition of BaGe6-x for x = 0.5, physical measurements evidence semiconducting electron transport properties which are combined with low thermal conductivity.