Structural versatility of the epsilon-SmGa(x) phase: X-ray, electron diffraction, and DFT studies.
Two new compounds, SmGa(2.67) (hexagonal, P62c, Z = 15, a = 12.861(2), c = 8.4402(8) A) and SmGa(3.64) (orthorhombic, Fmmm, Z = 24, a = 8.493(1), b = 14.912(2), c = 17.080(2) A), have been synthesized and identified in the Sm-Ga system and their crystal structures solved and refined from single-crystal X-ray diffraction. These structures display consistent atomic disorder. Electronic structures have been calculated using first-principle DFT methods with ordered models. Atomic arrangements and bonding are analyzed on the basis of gallium partial anionic networks; they are compared with those of some analogous compounds in the other lanthanide-gallium systems.
Tillard
Monique
M
Agrégats, Interfaces, Matériaux pour l'Energie, Institut Charles Gerhardt, UMR 5253 CNRS UM2, CC015, Université de Montpellier 2, Sciences et Techniques du Languedoc, 2 Place Eugène Bataillon, 34095 Montpellier Cedex 5, France. mtillard@univ-montp2.fr
Zitoun
David
D
Belin
Claude
C