Experimental and Theoretical Studies of Elemental Site Preferences in Quasicrystalline Approximants (R-Phases) within the Li−Mg−Zn−Al System

dc.contributor.author Lee, Chi-Shen
dc.contributor.author Miller, Gordon
dc.contributor.author Miller, Gordon
dc.contributor.department Chemistry
dc.date 2018-02-17T09:32:31.000
dc.date.accessioned 2020-06-30T01:23:16Z
dc.date.available 2020-06-30T01:23:16Z
dc.date.copyright Mon Jan 01 00:00:00 UTC 2001
dc.date.issued 2001-01-01
dc.description.abstract <p>A series of ternary and quaternary R-phase compounds in the Li−Mg−Zn−Al system are synthesized from pure elements in sealed Ta tubes with starting compositions based on the suggestions from electronic structure calculations using relative Mulliken populations to quantify the site preferences for the various elements. Single-crystal structural analyses reveal new R-phase compounds with various Li/Mg and Zn/Al ratios. The space group of all compounds is <em>Im</em>3̄ (No. 204). Five quaternary phases [Li<sub>1.00(1)</sub>Mg<sub>0.63(2)</sub>Zn<sub>1.23(1)</sub>Al<sub>2.14(1)</sub> (<strong>1</strong>), <em>a</em> = 14.073(3) Å; Li<sub>1.00(1)</sub>Mg<sub>0.63(1)</sub>Zn<sub>1.42(1)</sub>Al<sub>1.96(1)</sub> (<strong>2</strong>), <em>a</em> = 14.088(3) Å; Li<sub>1.01(1)</sub>Mg<sub>0.62(1)</sub>Zn<sub>1.31(1)</sub>Al<sub>2.06(1)</sub> (<strong>3</strong>), <em>a</em> = 14.096(5) Å; Li<sub>1.03(1)</sub>Mg<sub>0.60(1)</sub>Zn<sub>1.78(3)</sub>Al<sub>1.59(3)</sub> (<strong>4</strong>), <em>a</em> = 13.993(5) Å; Li<sub>0.78(2)</sub>Mg<sub>0.85(2)</sub>Zn<sub>2.47(1)</sub>Al<sub>0.94(1)</sub> (<strong>5</strong>), <em>a</em> = 13.933(2) Å] and four ternary compounds [Li<sub>1.63</sub>Zn<sub>0.81(1)</sub>Al<sub>2.56(1)</sub> (<strong>6</strong>), <em>a</em> = 14.135(3) Å; Li<sub>1.63</sub>Zn<sub>1.42(1)</sub>Al<sub>1.95(1)</sub> (<strong>7</strong>), <em>a</em> = 13.966(5) Å; Li<sub>1.63</sub>Zn<sub>1.59(1)</sub>Al<sub>1.78(1)</sub> (<strong>8</strong>), <em>a</em> = 13.947(2) Å; and Li<sub>1.63</sub>Zn<sub>1.77(1)</sub>Al<sub>1.60(1)</sub> (<strong>9</strong>), <em>a</em> = 13.933(4) Å] are identified. The crystal structure exhibits an Al/Zn (M sites) network constructed from M<sub>12</sub> icosahedra and M<sub>60</sub> buckyball-type clusters. Li/Mg atoms (A sites) fill cavities within the Al/Zn network to give pentagonal dodecahedra (A<sub>20</sub>). The site-potential studies (relative Mulliken populations) indicate two groups of atomic sites (positively and negatively polarized), which are consistent with the single-crystal studies. Further differentiation of site potentials among the various electropositive sites leads to segregation of Li and Mg, which is also verified experimentally. The analysis of relative Mulliken populations in an intermetallic framework provides a useful method for elucidating elemental site preferences when diffraction techniques cannot unequivocally solve the site preference problem.</p>
dc.description.comments <p>Reprinted (adapted) with permission from Inorg. Chem., 2001, 40 (2), pp 338–345. Copyright 2001 American Chemical Society.</p>
dc.format.mimetype application/pdf
dc.identifier archive/lib.dr.iastate.edu/chem_pubs/834/
dc.identifier.articleid 1833
dc.identifier.contextkey 7966680
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath chem_pubs/834
dc.identifier.uri https://dr.lib.iastate.edu/handle/20.500.12876/15330
dc.language.iso en
dc.source.bitstream archive/lib.dr.iastate.edu/chem_pubs/834/0-2001_Miller_ExperimentalTheoretical_License.pdf|||Sat Jan 15 02:10:06 UTC 2022
dc.source.bitstream archive/lib.dr.iastate.edu/chem_pubs/834/2001_Miller_ExperimentalTheoretical.pdf|||Sat Jan 15 02:10:08 UTC 2022
dc.source.uri 10.1021/ic0008363
dc.subject.disciplines Materials Chemistry
dc.subject.disciplines Other Chemistry
dc.subject.disciplines Physical Chemistry
dc.title Experimental and Theoretical Studies of Elemental Site Preferences in Quasicrystalline Approximants (R-Phases) within the Li−Mg−Zn−Al System
dc.type article
dc.type.genre article
dspace.entity.type Publication
relation.isAuthorOfPublication 2ae7cd46-13ac-44c3-af5d-86458fb38962
relation.isOrgUnitOfPublication 42864f6e-7a3d-4be3-8b5a-0ae3c3830a11
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