Be₃ Ru: Polar Multiatomic Bonding in the Closest Packing of Atoms.

ABSTRACT: The new phase Be₃ Ru crystallizes with TiCu₃ -type structure (space group Pmmn (59), a=3.7062(1) Å, b=4.5353(1) Å, c=4.4170(1) Å), a coloring variant of the hexagonal closest packing (hcp) of spheres. The electronic structure revealed that Be₃ Ru has a pseudo-gap close to the Fermi level. A strong charge transfer from Be to Ru was observed from the analysis of electron density within the Quantum Theory of Atoms in Molecules (QTAIM) framework and polar three- and four-atomic Be-Ru bonds were observed from the ELI-D (electron localizability indicator) analysis. This situation is very similar to the recently investigated Be₅ Pt and Be₂₁ Pt₅ compounds. The unusual crystal chemical feature of Be₃ Ru is that different c

SUBMITTER: Agnarelli L 

PROVIDER: S-EPMC9210927 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature