Abstract
The Sc2Ru compound, obtained by high-temperature synthesis, was found to crystallize in a new trigonal hP45 structure type [space group P3̅m1; a = 9.3583(9) Å and c = 11.285(1) Å]: Ru@Sc8 cubes, Ru@Sc12 icosahedra, and uncommon Ru@Sc10 sphenocoronae are the building blocks of a unique motif tiling the whole crystal space. According to density functional theory studies, Sc2Ru 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.
Highlights
The Sc2Ru crystal structure, is not the only disagreement between the Sc−Ru intermetallics known from the literature[9,10] and those calculated to be stable[7] (see the Supporting Information, SI)
The Sc2Ru compound, obtained by high-temperature synthesis, was found to crystallize in a new trigonal hP45 structure type [space group P3̅m1; a = 9.3583(9) Å and c = 11.285(1) Å]: Ru@Sc8 cubes, Ru@Sc12 icosahedra, and uncommon Ru@Sc10 sphenocoronae are the building blocks of a unique motif tiling the whole crystal space
From the structural chemical point of view, these compounds range from simple Laves and Hume− Rothery phases[1] to complex approximants and quasicrystals.[2−4] The stability of an impressive number of new phases in numeorus binary systems of transition elements (T) was predicted by Curtarolo et al.[5−7] To do that, a big structural data set of artificially generated compounds was created and their calculated formation energies at 0 K were compared in terms of the convex hull construction
Summary
The Sc2Ru crystal structure, is not the only disagreement between the Sc−Ru intermetallics known from the literature[9,10] and those calculated to be stable[7] (see the Supporting Information, SI).
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