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Layered Structures and Disordered Polyanionic Nets in the Cation Poor Polar Intermetallics CsAu1.4Ga2.8 and CsAu2Ga2.6

TitleLayered Structures and Disordered Polyanionic Nets in the Cation Poor Polar Intermetallics CsAu1.4Ga2.8 and CsAu2Ga2.6
Publication TypeJournal Article
Year of Publication2017
AuthorsSmetana, V, Steinberg, S, Mudring, AV
Journal Design
Volume17
Pagination693-700
Date Published02
Type of ArticleArticle
ISBN Number1528-7483
Accession NumberWOS:000393354100033
Keywordsau-ga system, augmented-wave method, basis-set, building units, chemistry, crystal-structure, Crystallography, gold-gallium, Materials Science, phases, sodium, ternary, total-energy calculations
Abstract

ntain hexagonal cationic layers of cesium. This is a unique structural motif, which has never been observed for the other (lighter) alkali metals in combination with Au and post transition elements. The polyanionic part is characterized in contrast by Au/Ga tetrahedral stars, a structural feature that is characteristic for light alkali metal representatives, and disordered sites with mixed Au/Ga occupancies that occur in both structures with a more significant disorder in the polyanionic component of CsAu2Ga2.6. Examinations of the electronic band structure for a model approximating the composition of CsAu1.4Ga2.8 have been completed using density-functional-theory-based methods and reveal a deep pseudogap at EF. Bonding analysis by evaluating the crystal orbital Hamilton populations show dominant heteroatomic AuGa bonds and only a negligible contribution from Cs pairs.

DOI10.1021/acs.cgd.6b01536
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Alternate JournalCryst. Growth Des.