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• W2045886977 startingPage "12714" @default.
• W2045886977 abstract "A crystallographic study and theoretical analysis of the structural and La/Y site preferences in the La5–xYxSi4 (0 ≤ x ≤ 5) series prepared by high-temperature methods is presented. At room temperature, La-rich La5–xYxSi4 phases with x ≤ 3.0 exhibit the tetragonal Zr5Si4-type structure (space group P41212, Z = 4, Pearson symbol tP36), which contains only Si–Si dimers. On the other hand, Y-rich phases with x = 4.0 and 4.5 adopt the orthorhombic Gd5Si4-type structure (space group Pnma, Z = 4, Pearson symbol oP36), also with Si–Si dimers, whereas Y5Si4 forms the monoclinic Gd5Si2Ge2 structure (space group P21/c, Z = 4, Pearson symbol mP36), which exhibits 50% “broken” Si–Si dimers. Local and long-range structural relationships among the tetragonal, orthorhombic, and monoclinic structures are discussed. Refinements from single crystal X-ray diffraction studies of the three independent sites for La or Y atoms in the asymmetric unit reveal partial mixing of these elements, with clearly different preferences for these two elements. First-principles electronic structure calculations, used to investigate the La/Y site preferences and structural trends in the La5–xYxSi4 series, indicate that long- and short-range structural features are controlled largely by atomic sizes. La 5d and Y 4d orbitals, however, generate distinct, yet subtle effects on the electronic density of states curves, and influence characteristics of Si–Si bonding in these phases." @default.
• W2045886977 created "2016-06-24" @default.
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• W2045886977 date "2011-11-22" @default.
• W2045886977 modified "2023-10-17" @default.
• W2045886977 title "Chemical Pressure and Rare-Earth Orbital Contributions in Mixed Rare-Earth Silicides La_5–<i>x</i>Y_<i>x</i>Si₄ (0 ≤ <i>x</i> ≤ 5)" @default.
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• W2045886977 doi "https://doi.org/10.1021/ic201840q" @default.
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