BaRh2Si9 - a new clathrate with a rhodium-silicon framework

Jung, Walter; Ormeci, Alim; Schnelle, Walter; Nguyen, Hong Duong; Baitinger, Michael; Grin, Yuri

doi:10.1039/c3dt52775a

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BaRh₂Si₉ - a new clathrate with a rhodium-silicon framework

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Jung, Walter
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Ormeci, Alim
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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Nguyen, Hong Duong
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

/persons/resource/persons126529

Baitinger, Michael
Michael Baitinger, 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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引用

Jung, W., Ormeci, A., Schnelle, W., Nguyen, H. D., Baitinger, M., & Grin, Y. (2014). BaRh₂Si₉ - a new clathrate with a rhodium-silicon framework. Dalton Transactions, 43(5), 2140-2146. doi:10.1039/c3dt52775a.

引用: https://hdl.handle.net/11858/00-001M-0000-0024-BF6F-D

要旨

The semiconducting compound BaRh2Si9 is a new kind of intermetallic clathrate. It was obtained by reacting BaSi, Rh and Si at 950 degrees C. The crystal structure (space group C2/c; Pearson symbol mC48, a = 6.2221(5) angstrom, b = 21.399(2) angstrom, c = 6.2272(5) angstrom, beta = 90.306(7)degrees) displays a covalently bonded Rh-Si framework, in which four-connected Si atoms partly show unusually small bond angles. The Ba atoms are encapsulated in large polyhedral cages formed by 18 Si and 4 Rh atoms. The compound is a diamagnetic p-type semiconductor, which is in agreement with band structure calculations resulting in a band gap of 0.12 eV. Quantum chemical calculations reveal positively charged Ba atoms (Ba+1.3) and negatively charged Rh atoms (Rh-1). Si atoms with neighboring Rh atoms are positively charged, while those connected only with Si atoms are negatively charged.