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  BaRh2Si9 - a new clathrate with a rhodium-silicon framework

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.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0024-BF6F-D Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002D-E0CC-5
Genre: Journal Article

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 Creators:
Jung, Walter1, Author              
Ormeci, Alim1, Author              
Schnelle, Walter2, Author              
Nguyen, Hong Duong1, Author              
Baitinger, Michael3, Author              
Grin, Yuri4, Author              
Affiliations:
1Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863405              
2Walter Schnelle, Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863441              
3Michael Baitinger, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863416              
4Juri Grin, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863413              

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 Abstract: 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.

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Language(s): eng - English
 Dates: 2014-11-28
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Method: -
 Identifiers: ISI: 000328952500027
DOI: 10.1039/c3dt52775a
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Title: Dalton Transactions
  Other : Dalton Trans.
Source Genre: Journal
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Publ. Info: Cambridge, UK : Royal Society of Chemistry
Pages: - Volume / Issue: 43 (5) Sequence Number: - Start / End Page: 2140 - 2146 Identifier: ISSN: 1477-9226
CoNE: /journals/resource/954925269323