Ternary gallide Hf7Pd7Ga3: crystal and electronic structuresShow others and affiliations
2025 (English)In: Zeitschrift für Anorganische und Allgemeines Chemie, ISSN 0044-2313, E-ISSN 1521-3749, Vol. 651, no 5, article id e202400204Article in journal (Refereed) Published
Abstract [en]
Hf7Pd7Ga3 has been obtained by arc melting the elements under argon atmosphere. The crystal structure of the new compound has been determined from single-crystal X-ray diffraction data, while powder X-ray diffraction has been applied for the characterization of polycrystalline samples. Hf7Pd7Ga3 (oS68, Cmce, a = 12.948(4), b = 9.585(3), c = 9.581(3) Å, Z = 4) crystallizes with a ternary version of the Zr7Ni10 type of structure exhibiting a statistical mixture of palladium and gallium atoms on three crystallographically independent nickel sites. The crystal structure of Hf7Pd7Ga3 features a Pd–Ga framework built of sinusoidal layers of Pd and Ga, which stack along the b axis sandwiching the Hf atoms. Density functional theory calculations for Hf7Pd7Ga3 in an idealized, ordered structure and, for comparison, hypothetical Hf7Pd10 reveal that partial substitution of Pd by Ga helps to alleviate the strong Pd–Pd antibonding interactions observed in Ga-free Hf7Pd10.
Place, publisher, year, edition, pages
John Wiley & Sons, 2025. Vol. 651, no 5, article id e202400204
Keywords [en]
crystal structure, electronic structure, gallides, intermetallic compound, polar intermetallic
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:umu:diva-236572DOI: 10.1002/zaac.202400204ISI: 001431643700001Scopus ID: 2-s2.0-105001231889OAI: oai:DiVA.org:umu-236572DiVA, id: diva2:1945666
Funder
European Commission, 8710722025-03-192025-03-192025-04-28Bibliographically approved