Structure-Composition Subtleties in NaZn13-type Derivatives of Sr/Ca(AuxAl1-x)(12-13)
dc.contributor.author | Pham, Joyce | |
dc.contributor.author | Palasyuk, Andriy | |
dc.contributor.author | Miller, Gordon | |
dc.contributor.department | Ames National Laboratory | |
dc.contributor.department | Chemistry | |
dc.date | 2021-01-14T22:29:33.000 | |
dc.date.accessioned | 2021-02-24T20:28:42Z | |
dc.date.available | 2021-02-24T20:28:42Z | |
dc.date.embargo | 2021-10-14 | |
dc.date.issued | 2020-10-14 | |
dc.description.abstract | <p>In the ternary (Sr/Ca)-Au-Al phase space for 5-8 at % Sr/Ca and nearly equimolar mixture of Au and Al, five new NaZn13-derivatives Sr/Ca(AuxAl1-x)(12-13) were discovered and their atomic site preferences and electronic structures were studied: (1) at higher Au content, cubic SrAuxAl13-x [7.24(2) >= x >= 6.68(2)] shows no obvious atomic site preferences; (2) at lower Au content, tetragonal SrAuxAl13-x [6.59(1) >= x >= 6.35(3)] shows icosahedra exclusively centered by Al and preferential atomic arrangements to maximize the number of Au-Al (or Al-rich) shortest distances; (3) a monoclinic SrAu6.10(3)Al6.40 compound was uncovered from studies of a single crystal specimen with problematic refinement issues but more detailed powder X-ray diffraction analysis which suggest even more pronounced geometric distortion from the NaZn13-type structure as well as preferential arrangements for Au-Al nearest contacts; (4) tetragonal SrAu5.75(2)Al6.25 with all empty icosahedra; and (5) orthorhombic CaAu6.09(2)Al6.01(1) with icosahedra that are half empty and half partially occupied by Al. Electronic DOS and COHP curves were used to rationalize the structural depiction of Sr/Ca(AuxAl1-x)(12-13) as icosahedra packing of (AuxAl1-x)(12-13) with voids filled by the electropositive Sr/Ca.</p> | |
dc.identifier | archive/lib.dr.iastate.edu/ameslab_manuscripts/804/ | |
dc.identifier.articleid | 1806 | |
dc.identifier.contextkey | 21077586 | |
dc.identifier.s3bucket | isulib-bepress-aws-west | |
dc.identifier.submissionpath | ameslab_manuscripts/804 | |
dc.identifier.uri | https://dr.lib.iastate.edu/handle/20.500.12876/93247 | |
dc.language.iso | en | |
dc.relation.ispartofseries | IS-J 10369 | |
dc.source.uri | https://lib.dr.iastate.edu/cgi/viewcontent.cgi?article=2283&context=chem_pubs | |
dc.subject.disciplines | Materials Chemistry | |
dc.subject.keywords | Polar intermetallics | |
dc.subject.keywords | NaZn13 | |
dc.subject.keywords | Gold | |
dc.subject.keywords | Aluminum | |
dc.subject.keywords | Atomic site preference | |
dc.subject.keywords | Coloring problem | |
dc.subject.keywords | Chemical pressure | |
dc.title | Structure-Composition Subtleties in NaZn13-type Derivatives of Sr/Ca(AuxAl1-x)(12-13) | |
dc.type | article | |
dc.type.genre | article | |
dspace.entity.type | Publication | |
relation.isOrgUnitOfPublication | 25913818-6714-4be5-89a6-f70c8facdf7e | |
relation.isOrgUnitOfPublication | 42864f6e-7a3d-4be3-8b5a-0ae3c3830a11 |