Structure-property relationships in cubic zr7ru6+хga17-x (0 ≤ x ≤ 2.0): disorder, electrical transport and bondingVisa övriga samt affilieringar
2026 (Engelska)Ingår i: Journal of Alloys and Compounds, ISSN 0925-8388, E-ISSN 1873-4669, Vol. 1057, artikel-id 186704Artikel i tidskrift (Refereegranskat) 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.
Ort, förlag, år, upplaga, sidor
Elsevier, 2026. Vol. 1057, artikel-id 186704
Nyckelord [en]
Bonding, Crystal structure, Electronic structure, Gallide, Intermetallic compound
Nationell ämneskategori
Oorganisk kemi
Identifikatorer
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
Forskningsfinansiär
Novo Nordisk fonden, NNF24OC0085032EU, Horisont 2020, 8710722026-02-232026-02-232026-02-23Bibliografiskt granskad