Be 3 Ru: Polar Multiatomic Bonding in the Closest Packing of Atoms.

Authors :: Agnarelli L
Prots Y
Schmidt M
Krnel M
Svanidze E
Burkhardt U
Leithe-Jasper A
Grin Y
Source :: ChemistryOpen [ChemistryOpen] 2022 Jun; Vol. 11 (6), pp. e202200118.
Publication Year :: 2022
Abstract: The new phase Be <subscript>3</subscript> Ru crystallizes with TiCu <subscript>3</subscript> -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 Be <subscript>3</subscript> 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 Be <subscript>5</subscript> Pt and Be <subscript>21</subscript> Pt <subscript>5</subscript> compounds. The unusual crystal chemical feature of Be <subscript>3</subscript> Ru is that different charged species belong to the same closest packing, contrary to typical inorganic compounds, where the cationic components are located in the voids of the closest packing formed by anions. Be <subscript>3</subscript> Ru is a diamagnet displaying metallic electrical resistivity.<br /> (© 2022 The Authors. Published by Wiley-VCH GmbH.)