Identifying a Structural Preference in Reduced Rare-Earth Metal Halides by Combining Experimental and Computational Techniques

dc.contributor.author Meyer, Gerd
dc.contributor.author Steinberg, Simon
dc.contributor.author Brgoch, Jakoah
dc.contributor.author Miller, Gordon
dc.contributor.author Miller, Gordon
dc.contributor.author Meyer, Gerd
dc.contributor.department Chemistry
dc.date 2018-02-17T09:04:39.000
dc.date.accessioned 2020-06-30T01:21:51Z
dc.date.available 2020-06-30T01:21:51Z
dc.date.copyright Sun Jan 01 00:00:00 UTC 2012
dc.date.issued 2012-01-01
dc.description.abstract <p>The structures of two new cubic {TnLa<sub>3</sub>}Br<sub>3</sub> (Tn = Ru, Ir; <em>I</em>4<sub>1</sub>32, <em>Z</em> = 8; Tn = Ru: <em>a</em> = 12.1247(16) Å, <em>V</em> = 1782.4(4) Å<sup>3</sup>; Tn = Ir: <em>a</em> = 12.1738(19) Å, <em>V</em> = 1804.2(5) Å<sup>3</sup>) compounds belonging to a family of reduced rare-earth metal halides were determined by single-crystal X-ray diffraction. Interestingly, the isoelectronic compound {RuLa<sub>3</sub>}I<sub>3</sub> crystallizes in the monoclinic modification of the {TnR<sub>3</sub>}X<sub>3</sub> family, while {IrLa<sub>3</sub>}I<sub>3</sub> was found to be isomorphous with cubic {PtPr<sub>3</sub>}I<sub>3</sub>. Using electronic structure calculations, a pseudogap was identified at the Fermi level of {IrLa<sub>3</sub>}Br<sub>3</sub> 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 {RuLa<sub>3</sub>}Br<sub>3</sub> 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.</p>
dc.description.comments <p>Reprinted (adapted) with permission from Inorg. Chem., 2012, 51 (21), pp 11356–11364. Copyright 2012 American Chemical Society.</p>
dc.format.mimetype application/pdf
dc.identifier archive/lib.dr.iastate.edu/chem_pubs/659/
dc.identifier.articleid 1670
dc.identifier.contextkey 7953917
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath chem_pubs/659
dc.identifier.uri https://dr.lib.iastate.edu/handle/20.500.12876/15138
dc.language.iso en
dc.source.bitstream archive/lib.dr.iastate.edu/chem_pubs/659/0-2012_Miller_IdentifyingStructural_license.pdf|||Sat Jan 15 01:24:53 UTC 2022
dc.source.bitstream archive/lib.dr.iastate.edu/chem_pubs/659/2012_Miller_IdentifyingStructural.pdf|||Sat Jan 15 01:24:54 UTC 2022
dc.source.uri 10.1021/ic300838a
dc.subject.disciplines Materials Chemistry
dc.subject.disciplines Other Chemistry
dc.subject.disciplines Physical Chemistry
dc.title Identifying a Structural Preference in Reduced Rare-Earth Metal Halides by Combining Experimental and Computational Techniques
dc.type article
dc.type.genre article
dspace.entity.type Publication
relation.isAuthorOfPublication 02c567e9-53f5-4a32-a804-8dea9f6e9336
relation.isAuthorOfPublication 2ae7cd46-13ac-44c3-af5d-86458fb38962
relation.isOrgUnitOfPublication 42864f6e-7a3d-4be3-8b5a-0ae3c3830a11
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