Crystal and electronic structures of two new iron selenides Ba4Fe3Se10 and BaFe2Se4

David Berthebaud (1) , O. Perez (1) , J. Tobola (2) , D. Pelloquin (1) , A. Maignan (1)

1 CRISMAT - Laboratoire de cristallographie et sciences des matériaux
2 AGH UST - AGH University of Science and Technology [Krakow, PL]

The new ternary selenides, Ba4Fe3Se10 and BaFe2Se4, were synthesized from a reaction of appropriate amounts of elements at high temperature in a silica sealed tube, and their structures were resolved using X-ray single crystal diffraction. BaFe2Se4 crystallizes in the tetragonal space group I4/m with a=8.008(9) Å and c=5.483(3) Å as cell parameters. It is a new compound with a structure isotypical to the sulfide BaFe2S4 which belongs to the infinitely adaptive structures series Ba1+xFe2S4. The second compound, Ba4Fe3Se10, crystallizes in the monoclinic space group P21/n with a=8.8593(1) Å, b=8.8073(1) Å, c=12.2724(1) Å and β=109.037(6)° as cell parameters. It exhibits an original structure with a new type of iron selenide polyhedra. These data were consistent with the powder X-ray diffraction and TEM analyses. Their electronic structures point towards metallicity and electronic correlations for both selenides.2015 Published by Elsevier Inc.

Mots clés: Electron microscopy; Electronic calculations; Iron; Selenide; Single crystals

Domaines: Chimie; Cristallographie; Matériaux; Chimie théorique et/ou physique

David Berthebaud, O. Perez, J. Tobola, D. Pelloquin, A. Maignan. Crystal and electronic structures of two new iron selenides Ba4Fe3Se10 and BaFe2Se4. Journal of Solid State Chemistry, 2015, 230, pp.293-300. ⟨10.1016/j.jssc.2015.07.027⟩. ⟨hal-02184153⟩