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

Abstract : 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.
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D. 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⟩



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