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| Naji, M. |
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| Azevedo, Nuno Monteiro |
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Verniere, Anne
Université de Lorraine
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article
Crystal and electronic structures of the new quaternary RCr3Si2C (R=Y, Gd-Tm, Lu, U) compounds
Abstract
Équipe 103 : Composés intermétalliques et matériaux hybrides ; International audience ; Nine new quaternary intermetallic RCr3Si2C (R=Y, Gd-Tm, Lu, U) compounds have been synthesized and characterized by both powder and single-crystal X-ray diffraction. These compounds crystallize in the hexagonal system with space group P6/mmm and lattice parameters a similar to 9 angstrom and c similar to 4 angstrom. Single-crystal X-ray diffraction refinement evidences a new type-structure closely related to the YCO3Ga2-type. Electronic structure properties and crystal stability of real YCr3Si2C against hypothetical YCr3Si2 are discussed in view of the Korringa-Kohn-Rostoker calculations, accounting for models with different atomic occupancy on selected sites as well as emphasizing the role of carbon in stabilization of YCr3Si2C compound.