A New Superstructure for the BaAl4-Structure Type:  An Experimental and Theoretical Study of La2NiAl7

dc.contributor.author Gout, Delphine
dc.contributor.author Barker, Timothy
dc.contributor.author Gourdon, Olivier
dc.contributor.author Miller, Gordon
dc.contributor.department Ames Laboratory
dc.contributor.department Ames National Laboratory
dc.date 2018-02-17T09:23:08.000
dc.date.accessioned 2020-06-30T01:23:27Z
dc.date.available 2020-06-30T01:23:27Z
dc.date.copyright Sat Jan 01 00:00:00 UTC 2005
dc.date.issued 2005-01-01
dc.description.abstract <p>A new ternary aluminide, La<sub>2</sub>NiAl<sub>7</sub>, has been synthesized from the elements in sealed silica tubes. The crystal structure of La<sub>2</sub>NiAl<sub>7</sub> was determined by single-crystal X-ray diffraction and crystallizes in the tetragonal space group <em>I</em>4<em>mm</em> (No. 123) with <em>Z </em>= 4 and lattice parameters <em>a </em>= 6.221(3) and<em> c </em>= 21.403(2) Å. Refinement based on <em>F</em><sub>0</sub><sup>2</sup> yielded <em>R</em><sub>1</sub> = 0.0313 and <em>wR</em><sub>2</sub> = 0.0392 [<em>I</em> > 2σ(<em>I</em>)]. It is a new structure type, which belongs to the family of BaAl<sub>4</sub>-related structures. The La<sub>2</sub>NiAl<sub>7</sub> structure corresponds to a 3D superstructure (√2<em>a</em> × √2<em>b</em> × 2<em>c</em>) of the BaAl<sub>4</sub>-structure type, whereas La<sub>3</sub>Al<sub>11</sub> is only a 1D superstructure (3<em>a</em> × <em>b</em> × <em>c</em>). Tight-binding band structure calculations using the density functional theory have been carried out to understand the structural stability of La<sub>2</sub>NiAl<sub>7</sub> as well as La<sub>3</sub>Al<sub>11</sub>.</p>
dc.description.comments <p>Reprinted (adapted) with permission from Chem. Mater., 2005, 17 (14), pp 3661–3667. Copyright 2005 American Chemical Society.</p>
dc.format.mimetype application/pdf
dc.identifier archive/lib.dr.iastate.edu/chem_pubs/858/
dc.identifier.articleid 1773
dc.identifier.contextkey 7965890
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath chem_pubs/858
dc.identifier.uri https://dr.lib.iastate.edu/handle/20.500.12876/15356
dc.language.iso en
dc.source.bitstream archive/lib.dr.iastate.edu/chem_pubs/858/0-2005_Miller_NewSuperstructure_License.pdf|||Sat Jan 15 02:13:29 UTC 2022
dc.source.bitstream archive/lib.dr.iastate.edu/chem_pubs/858/2005_Miller_NewSuperstructure.pdf|||Sat Jan 15 02:13:30 UTC 2022
dc.source.uri 10.1021/cm050513a
dc.subject.disciplines Materials Chemistry
dc.subject.disciplines Other Chemistry
dc.subject.disciplines Physical Chemistry
dc.title A New Superstructure for the BaAl4-Structure Type:  An Experimental and Theoretical Study of La2NiAl7
dc.type article
dc.type.genre article
dspace.entity.type Publication
relation.isOrgUnitOfPublication 25913818-6714-4be5-89a6-f70c8facdf7e
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