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
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: |
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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: |
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URI: | http://kups.ub.uni-koeln.de/id/eprint/47911 |
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