Charge Transfer in Be-Ru Compounds.

Autor: Agnarelli L; Chemische Metallkunde, Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Straße 40, 01187, Dresden, Germany., Prots Y; Chemische Metallkunde, Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Straße 40, 01187, Dresden, Germany., Krnel M; Chemische Metallkunde, Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Straße 40, 01187, Dresden, Germany., Svanidze E; Chemische Metallkunde, Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Straße 40, 01187, Dresden, Germany., König M; Chemische Metallkunde, Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Straße 40, 01187, Dresden, Germany., Schmidt M; Chemische Metallkunde, Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Straße 40, 01187, Dresden, Germany., Burkhardt U; Chemische Metallkunde, Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Straße 40, 01187, Dresden, Germany., Leithe-Jasper A; Chemische Metallkunde, Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Straße 40, 01187, Dresden, Germany., Grin Y; Chemische Metallkunde, Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Straße 40, 01187, Dresden, Germany.
Jazyk: angličtina
Zdroj: Chemistry (Weinheim an der Bergstrasse, Germany) [Chemistry] 2023 Dec 22; Vol. 29 (72), pp. e202302301. Date of Electronic Publication: 2023 Nov 06.
DOI: 10.1002/chem.202302301
Abstrakt: During the investigation of the binary system Be-Ru two new phases - Be 7 Ru 4 and Be 12 Ru 7 - with similar compositions (63.6 at. % Be and 63.2 at. % Be, respectively), are discovered. They both represent new structural prototypes. The phases are located between Be 2 Ru (Fe 2 P-type structure) and Be 3 Ru 2 (U 3 Si 2 -type structure) in the phase diagram. This explains why their crystal structures, solved and refined from single crystal X-ray diffraction data, are described as 2D intergrowth of Fe 2 P and U 3 Si 2 motives. The calculated electronic density of stats (DOS) reveals pronounced minima in the vicinity of the Fermi level for both compounds. Position-space analysis of chemical bonding exhibits the formation of three- and four-atomic polar bonds, involving both, Ru and Be, atoms, and a strong charge transfer from Be to the more electronegative Ru.
(© 2023 The Authors. Chemistry - A European Journal published by Wiley-VCH GmbH.)
Databáze: MEDLINE
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