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Article
Identifying a Structural Preference in Reduced Rare-Earth Metal Halides by Combining Experimental and Computational Techniques
Inorganic Chemistry
  • Simon Steinberg, University of Cologne
  • Jakoah Brgoch, Iowa State University
  • Gordon J. Miller, Iowa State University
  • Gerd Meyer, University of Cologne
Document Type
Article
Publication Version
Published Version
Publication Date
1-1-2012
DOI
10.1021/ic300838a
Abstract
The structures of two new cubic {TnLa3}Br3 (Tn = Ru, Ir; I4132, Z = 8; Tn = Ru: a = 12.1247(16) Å, V = 1782.4(4) Å3; Tn = Ir: a = 12.1738(19) Å, V = 1804.2(5) Å3) compounds belonging to a family of reduced rare-earth metal halides were determined by single-crystal X-ray diffraction. Interestingly, the isoelectronic compound {RuLa3}I3 crystallizes in the monoclinic modification of the {TnR3}X3 family, while {IrLa3}I3 was found to be isomorphous with cubic {PtPr3}I3. Using electronic structure calculations, a pseudogap was identified at the Fermi level of {IrLa3}Br3 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}Br3 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.
Comments

Reprinted (adapted) with permission from Inorg. Chem., 2012, 51 (21), pp 11356–11364. Copyright 2012 American Chemical Society.

Copyright Owner
American Chemical Society
Language
en
File Format
application/pdf
Citation Information
Simon Steinberg, Jakoah Brgoch, Gordon J. Miller and Gerd Meyer. "Identifying a Structural Preference in Reduced Rare-Earth Metal Halides by Combining Experimental and Computational Techniques" Inorganic Chemistry Vol. 51 Iss. 21 (2012) p. 11356 - 11364
Available at: http://works.bepress.com/gerd-meyer/4/