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Structure-property relationships in cubic zr7ru6+хga17-x (0 ≤ x ≤ 2.0): disorder, electrical transport and bonding
Department of Inorganic Chemistry, Ivan Franko National University of Lviv, Kyryla & Mefodia Str. 6, Lviv, Ukraine.
National University of Forest and Wood Technology of Ukraine, Chuprynky Str., 103, Lviv, Ukraine.
Department of Inorganic Chemistry, Ivan Franko National University of Lviv, Kyryla & Mefodia Str. 6, Lviv, Ukraine.
Department of Biological and Chemical Engineering and iNANO, Aarhus University, Aarhus C, Denmark.
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2026 (English)In: Journal of Alloys and Compounds, ISSN 0925-8388, E-ISSN 1873-4669, Vol. 1057, article id 186704Article in journal (Refereed) Published
Abstract [en]

The new ternary berthollide Zr7Ru6+xGa17-x (0 ≤ x ≤ 2.0) has been synthesized by arc melting stoichiometric amounts of the elements. The homogeneity ranges at 870 K of the phases have been examined using powder X-ray diffraction and energy-dispersive X-ray analysis. Zr7Ru6Ga17 crystallizes in a new cubic structure-type (Pearson symbol cF120, space group Fm3¯m no. 225, a = 12.409(1) Å, Z = 4) extending the family of closely-related cubic structures described by the Pearson symbols cF116–120. The crystal structure of Zr7Ru6Ga17 can be regarded as a superstructure polyhedral variant of CaF2. Density-functional electronic structure calculations performed for an ordered structural approximant uncover pronounced features near the Fermi level, including several van Hove singularities (vHSs), indicative of a potential electronic instability. Chemical bonding analysis based on the –COHP method reveals that heteroatomic Zr-Ga and Ru-Ga contacts dominate the bonding landscape, with zirconium showing an unexpectedly strong covalent contribution despite its minority fraction. Complementary physical measurements demonstrate a characteristic type of transport and thermodynamic behavior that is directly influenced by the structural disorder and the peculiar electronic structure. The combination of a new cubic architecture, Fermi-level singularities and unconventional bonding motifs places Zr7Ru6+xGa17-x as a promising platform for exploring structure-property correlations in Ga-rich intermetallics and expands the chemistry of the cF120 family.

Place, publisher, year, edition, pages
Elsevier, 2026. Vol. 1057, article id 186704
Keywords [en]
Bonding, Crystal structure, Electronic structure, Gallide, Intermetallic compound
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:umu:diva-250075DOI: 10.1016/j.jallcom.2026.186704Scopus ID: 2-s2.0-105029856845OAI: oai:DiVA.org:umu-250075DiVA, id: diva2:2040909
Funder
Novo Nordisk Foundation, NNF24OC0085032EU, Horizon 2020, 871072Available from: 2026-02-23 Created: 2026-02-23 Last updated: 2026-02-23Bibliographically approved

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Mudring, Anja-Verena

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