English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT

Released

Journal Article

BaRh2Si9 - a new clathrate with a rhodium-silicon framework

MPS-Authors
/persons/resource/persons141066

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

/persons/resource/persons126787

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

/persons/resource/persons126838

Schnelle,  Walter
Walter Schnelle, Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

/persons/resource/persons126781

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;

/persons/resource/persons126626

Grin,  Yuri
Juri Grin, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

External Resource
No external resources are shared
Fulltext (public)
There are no public fulltexts stored in PuRe
Supplementary Material (public)
There is no public supplementary material available
Citation

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.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0024-BF6F-D
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.