Universität zu Köln

Steinberg, Simon ORCID: 0000-0001-8022-7018, Brgoch, Jakoah ORCID: 0000-0002-1406-1352, Miller, Gordon J. and Meyer, Gerd ORCID: 0000-0003-1000-9001 (2012). Identifying a Structural Preference in Reduced Rare-Earth Metal Halides by Combining Experimental and Computational Techniques. Inorg. Chem., 51 (21). S. 11356 - 11365. WASHINGTON: AMER CHEMICAL SOC. ISSN 1520-510X

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Abstract

The structures of two new cubic {TnLa(3)}Br-3 (Tn = Ru, Ir; I4(1)32, Z = 8; Tn = Ru: a = 12.1247(16) angstrom, v = 1782.4(4) angstrom(3); Tn = Ir: a = 12.1738(19) angstrom, V = 1804.2(5) angstrom(3)) compounds belonging to a family of reduced rare-earth metal halides were determined by single-crystal X-ray diffraction. Interestingly, the isoelectronic compound {RuLa3}I-3 crystallizes in the monoclinic modification of the {TnR(3)}X-3 family, while {IrLa3}I-3 was found to be isomorphous with cubic {PtPr3}I-3. Using electronic structure calculations, a pseudogap was identified at the Fermi level of {IrLa3}Br-3 in the new cubic structure. Additionally, the structure attempts to optimize (chemical) bonding as determined through the crystal orbital Hamilton populations (COHP) curves. The Fermi level of the isostructural {RuLa3}Br-3 falls below the pseudogap, yet the cubic structure is still formed. In this context, a close inspection of the distinct bond frequencies reveals the subtleness of the structure determining factors.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Steinberg, Simon UNSPECIFIED orcid.org/0000-0001-8022-7018 UNSPECIFIED Brgoch, Jakoah UNSPECIFIED orcid.org/0000-0002-1406-1352 UNSPECIFIED Miller, Gordon J. UNSPECIFIED UNSPECIFIED UNSPECIFIED Meyer, Gerd UNSPECIFIED orcid.org/0000-0003-1000-9001 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-479118
DOI:	10.1021/ic300838a
Journal or Publication Title:	Inorg. Chem.
Volume:	51
Number:	21
Page Range:	S. 11356 - 11365
Date:	2012
Publisher:	AMER CHEMICAL SOC
Place of Publication:	WASHINGTON
ISSN:	1520-510X
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language HAMILTON POPULATIONS; CLUSTER HALIDES; CRYSTAL; ATOMS; MN; FE Multiple languages Chemistry, Inorganic & Nuclear Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/47911