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ReGa0.4Ge0.6: Intermetallic Compound with Pronounced Covalency in the Bonding Pattern.

Maxim S LikhanovValeriy Yu VerchenkoAlexey N KuznetsovAndrei V Shevelkov
Published in: Inorganic chemistry (2019)
We report synthesis, crystal and electronic structure, and transport properties of new intermetallic compound ReGa0.4Ge0.6, which was obtained by two-step ampule method from the elements. ReGa0.4Ge0.6 crystallizes in its own structure type (space group I4/ mmm, a = 2.89222(3) Å, c = 15.1663(3) Å, and Z = 4) which can be described as a sequential alternation of blocks of rhenium atoms and blocks of gallium and germanium atoms. Chemical bonding analysis reveals pronounced covalency of Re-Re, Re-E, and E-E (E = Ga and Ge) interactions and an interesting bonding pattern that includes many variations of localized bonding within a single compound, including pairwise homo- and heterometallic bonding, three-centered homometallic and four-centered bonding, and possibly even more delocalized bonding, which is not often encountered in such a simple intermetallic compound. Metallic behavior is confirmed by electronic structure calculations and by measurements of electrical resistivity.
Keyphrases
  • pet ct
  • molecular dynamics simulations
  • monte carlo