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Title: Crystal and electronic structures of two new iron selenides: Ba{sub 4}Fe{sub 3}Se{sub 10} and BaFe{sub 2}Se{sub 4}

The new ternary selenides, Ba{sub 4}Fe{sub 3}Se{sub 10} and BaFe{sub 2}Se{sub 4,} 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. BaFe{sub 2}Se{sub 4} 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 BaFe{sub 2}S{sub 4} which belongs to the infinitely adaptive structures series Ba{sub 1+x}Fe{sub 2}S{sub 4}. The second compound, Ba{sub 4}Fe{sub 3}Se{sub 10}, crystallizes in the monoclinic space group P2{sub 1}/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. - Graphical abstract: Experimental [010] oriented ED pattern and corresponding HREM image of Ba{sub 4}Fe{sub 3}Se{sub 10}. Image calculated with a focus and thickness to 15nm and 8 nm respectively is inserted. Bright contrasts are correlated to Se rows belonging to FeSe{sub 3}(Se{sub 2}){sup 2−}–FeSe{sub 6}–FeSe{sub 3}(Se{sub 2}){sup 2−} trimers.more » The corresponding structure projection is also shown. - Highlights: • Two new barium iron selenide compounds. • An original structure type Ba4Fe3Se10. • Electronic structure calculations.« less
Authors:
 [1] ;  [1] ;  [2] ; ;  [1]
  1. CNRS CRISMAT UMR6508, 6 Boulevard du Maréchal Juin, F-14050 CAEN Cedex 4 (France)
  2. Faculty of Physics and Applied Computer Science, AGH University of Science and Technology, Al. Mickiewicza 30, 30-059 Krakow (Poland)
Publication Date:
OSTI Identifier:
22486819
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Solid State Chemistry; Journal Volume: 230; Other Information: Copyright (c) 2015 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; BARIUM COMPOUNDS; CORRELATIONS; ELECTRONIC STRUCTURE; IRON; IRON SELENIDES; LATTICE PARAMETERS; METALLICITY; MONOCLINIC LATTICES; MONOCRYSTALS; POWDERS; SILICA; SULFIDES; TETRAGONAL LATTICES; TRANSMISSION ELECTRON MICROSCOPY; X-RAY DIFFRACTION