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Y4Ni0.71Ag1.29: Expanding the Boundaries of the Gd4RhIn Structure Type
Stockholm University, Faculty of Science, Department of Chemistry.
Stockholm University, Faculty of Science, Department of Chemistry.ORCID iD: 0000-0003-0763-1457
Stockholm University, Faculty of Science, Department of Chemistry.ORCID iD: 0000-0002-2800-1684
Number of Authors: 32026 (English)In: Zeitschrift für Anorganische und Allgemeines Chemie, ISSN 0044-2313, E-ISSN 1521-3749Article in journal (Refereed) Epub ahead of print
Abstract [en]

The new ternary compound Y4Ni0.71Ag1.29 has been prepared by arc melting the elements under inert atmosphere. Subsequent annealing at 800°C for 2 weeks yielded crystals of sufficient quality for structure determination by single-crystal X-ray diffraction. Y4Ni0.71Ag1.29 crystallizes with space group F (Formula presented.) 3m, cF112, a = 13.5653(8) Å, V = 2496.3(4) Å3, Z = 16. Its crystal structure represents a ternary, disordered variant of the Gd4RhIn type, with Ni positions corresponding to the Rh sites and Ag positions to the In sites of the prototype. Y4Ni0.71Ag1.29 is the first representative of this type with three transition metals, exhibiting an unique distribution of its components. Electronic structure calculations were performed for an idealized stoichiometric Y4NiAg to understand the origins of nonstoichiometry, which reveal that adjusting the composition to Y4Ni0.71Ag1.29 leads to an optimization of the electronic structure.

Place, publisher, year, edition, pages
2026.
Keywords [en]
alloys, chemical bonding, polar intermetallics, structure
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:su:diva-257170DOI: 10.1002/zaac.202500131ISI: 001780655500001Scopus ID: 2-s2.0-105040631730OAI: oai:DiVA.org:su-257170DiVA, id: diva2:2077648
Available from: 2026-06-23 Created: 2026-06-23 Last updated: 2026-06-23

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Celania, ChrisSmetana, VolodymyrMudring, Anja-Verena
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