Universität zu Köln

Jung, Walter, Ormeci, Alim ORCID: 0000-0001-5468-3378, Schnelle, Walter, Baitinger, Michael ORCID: 0000-0003-1242-2959 and Grin, Yuri (2014). BaRh2Si9 - a new clathrate with a rhodium-silicon framework. Dalton Trans., 43 (5). S. 2140 - 2147. CAMBRIDGE: ROYAL SOC CHEMISTRY. ISSN 1477-9234

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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.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Jung, Walter UNSPECIFIED UNSPECIFIED UNSPECIFIED Ormeci, Alim UNSPECIFIED orcid.org/0000-0001-5468-3378 UNSPECIFIED Schnelle, Walter UNSPECIFIED UNSPECIFIED UNSPECIFIED Baitinger, Michael UNSPECIFIED orcid.org/0000-0003-1242-2959 UNSPECIFIED Grin, Yuri UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-451466
DOI:	10.1039/c3dt52775a
Journal or Publication Title:	Dalton Trans.
Volume:	43
Number:	5
Page Range:	S. 2140 - 2147
Date:	2014
Publisher:	ROYAL SOC CHEMISTRY
Place of Publication:	CAMBRIDGE
ISSN:	1477-9234
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language ELECTRON LOCALIZATION FUNCTION; CRYSTAL-STRUCTURE; I CLATHRATE; PHYSICAL-PROPERTIES; REPRESENTATION; CHEMISTRY Multiple languages Chemistry, Inorganic & Nuclear Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/45146