Identifying a Structural Preference in Reduced Rare-Earth Metal Halides by Combining Experimental and Computational Techniques Meyer, Gerd Steinberg, Simon Brgoch, Jakoah Miller, Gordon Miller, Gordon Meyer, Gerd
dc.contributor.department Chemistry 2018-02-17T09:04:39.000 2020-06-30T01:21:51Z 2020-06-30T01:21:51Z Sun Jan 01 00:00:00 UTC 2012 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>
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dc.identifier.articleid 1670
dc.identifier.contextkey 7953917
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath chem_pubs/659
dc.language.iso en
dc.source.bitstream archive/|||Sat Jan 15 01:24:53 UTC 2022
dc.source.bitstream archive/|||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
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relation.isOrgUnitOfPublication 42864f6e-7a3d-4be3-8b5a-0ae3c3830a11
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