Flux growth synthesis, single crystal and electronic structure of the new intermetallic compound Pt2Ga17Ta3

Single crystals of Pt2Ga17Ta3 were flux-grown in a high-temperature experiment from Pt-Ga mixture heated sealed tantalum crucible. Typical this intermetallic compound are hexagonal platelets. The stoichiometry the has been confirmed by energy-dispersive X-ray spectrometry (EDS) and its structure is determined single-crystal diffraction at room temperature. crystallizes new structural type, with symmetry P63/mmc unit cell dimensions = 8.1930(4), c 13.6151(6) Å. described as packing polyhedral units, triangular prisms [email protected]6 complex units Ta3@Ga20 built three interpenetrating protected]10Ta2 distorted icosahedra. properties evaluated DFT first-principle calculations against those In- Nb- isostructural analogs Pt2X17M3, X Ga, In, M Ta, Nb. Results indicate that these compounds likely to be stable exhibit similar behavior Pt2Ga17Ta3, where binding occurs primarily through metallic interactions despite presence localized covalent bonds.