Structural versatility of the epsilon-SmGa(x) phase: X-ray, electron diffraction, and DFT studies

Monique Tillard; David Zitoun; Claude Belin

doi:10.1021/ic801379c

Structural versatility of the epsilon-SmGa(x) phase: X-ray, electron diffraction, and DFT studies

Inorg Chem. 2009 Mar 16;48(6):2399-406. doi: 10.1021/ic801379c.

Authors

Monique Tillard¹, David Zitoun, Claude Belin

Affiliation

¹ 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

PMID: 19267499
DOI: 10.1021/ic801379c

Abstract

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.