Unpredicted but It Exists: Trigonal Sc2Ru with a Significant Metal–Metal Charge Transfer | Zendy

Riccardo Freccero | Zendy; Pavlo Solokha | Zendy; Serena De Negri | Zendy

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Unpredicted but It Exists: Trigonal Sc₂Ru with a Significant Metal–Metal Charge Transfer

Author(s) -

Riccardo Freccero,

Pavlo Solokha,

Serena De Negri

Publication year - 2021

Publication title -

inorganic chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.348

H-Index - 233

eISSN - 1520-510X

pISSN - 0020-1669

DOI - 10.1021/acs.inorgchem.1c01168

Subject(s) - chemistry , ionic bonding , crystallography , metal , transition metal , trigonal crystal system , density functional theory , charge (physics) , crystal structure , computational chemistry , ion , catalysis , organic chemistry , quantum mechanics , physics

The Sc 2 Ru compound, obtained by high-temperature synthesis, was found to crystallize in a new trigonal hP 45 structure type [space group P 3̅ m 1; a = 9.3583(9) Å and c = 11.285(1) Å]: Ru@Sc 8 cubes, Ru@Sc 12 icosahedra, and uncommon Ru@Sc 10 sphenocoronae are the building blocks of a unique motif tiling the whole crystal space. According to density functional theory studies, Sc 2 Ru is a metallic compound characterized by multicenter interactions: a significant charge transfer occurs from Sc to Ru, indicating an unexpectedly strong ionic character of the interactions between the two transition metals. Energy calculations support our experimental results in terms of stability of this compound, contributing to the recurrent discussion on the limits of the high-throughput first-principles calculations for metallic materials design.

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