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Title: Crystal structures of the four new quaternary copper(I)-selenides A 0.5 CuZrSe 3 and A CuYSe 3 ( A =Sr, Ba)

Authors:
; ; ; ; ;
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1396786
Grant/Contract Number:
SC0008885
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Journal of Solid State Chemistry
Additional Journal Information:
Journal Volume: 242; Journal Issue: P1; Related Information: CHORUS Timestamp: 2017-10-04 15:36:31; Journal ID: ISSN 0022-4596
Publisher:
Elsevier
Country of Publication:
United States
Language:
English

Citation Formats

Maier, Stefan, Prakash, Jai, Berthebaud, David, Perez, Olivier, Bobev, Svilen, and Gascoin, Franck. Crystal structures of the four new quaternary copper(I)-selenides A 0.5 CuZrSe 3 and A CuYSe 3 ( A =Sr, Ba). United States: N. p., 2016. Web. doi:10.1016/j.jssc.2016.06.023.
Maier, Stefan, Prakash, Jai, Berthebaud, David, Perez, Olivier, Bobev, Svilen, & Gascoin, Franck. Crystal structures of the four new quaternary copper(I)-selenides A 0.5 CuZrSe 3 and A CuYSe 3 ( A =Sr, Ba). United States. doi:10.1016/j.jssc.2016.06.023.
Maier, Stefan, Prakash, Jai, Berthebaud, David, Perez, Olivier, Bobev, Svilen, and Gascoin, Franck. 2016. "Crystal structures of the four new quaternary copper(I)-selenides A 0.5 CuZrSe 3 and A CuYSe 3 ( A =Sr, Ba)". United States. doi:10.1016/j.jssc.2016.06.023.
@article{osti_1396786,
title = {Crystal structures of the four new quaternary copper(I)-selenides A 0.5 CuZrSe 3 and A CuYSe 3 ( A =Sr, Ba)},
author = {Maier, Stefan and Prakash, Jai and Berthebaud, David and Perez, Olivier and Bobev, Svilen and Gascoin, Franck},
abstractNote = {},
doi = {10.1016/j.jssc.2016.06.023},
journal = {Journal of Solid State Chemistry},
number = P1,
volume = 242,
place = {United States},
year = 2016,
month =
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1016/j.jssc.2016.06.023

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  • Two new barium iron pnictide–selenides, Ba{sub 2}FeSbSe{sub 5} and Ba{sub 2}FeBiSe{sub 5}, were synthesized by a high-temperature solid-state route and their crystal structures were determined using single crystal X-ray diffraction. Both compounds are isomorphic to the high pressure phase Ba{sub 3}FeS{sub 5} and crystallize in the orthorhombic space group Pnma (No. 62) with cell parameters of a=12.603(2)/12.619(2) Å, b=9.106(1)/9.183(1) Å, c=9.145(1)/9.123(1) Å and Z=4 for Ba{sub 2}FeSbSe{sub 5} and Ba{sub 2}FeBiSe{sub 5}, respectively. According to differential scanning calorimetry, Ba{sub 2}FePnSe{sub 5} compounds exhibit high thermal stability and melt congruently at 1055(5) K (Pn=Sb) and 1105(5) K (Pn=Bi). Magnetic characterizations revealmore » strong antiferromagnetic nearest-neighbor interactions in both compounds resulting in an antiferromagnetic ordering at 58(1) K for Ba{sub 2}FeSbSe{sub 5} and 79(2) K for Ba{sub 2}FeBiSe{sub 5}. The magnetic interactions between Fe{sup 3+} centers, which are at least 6 Å apart from each other, are mediated by superexchange interactions. - Graphical abstract: In Ba{sub 2}FeSbSe{sub 5} and Ba{sub 2}FeBiSe{sub 5} the magnetic interactions between Fe{sup 3+} centers, which are at least 6 Å apart from each other, are mediated by superexchange interactions. - Highlights: • New compounds Ba{sub 2}FeSbSe{sub 5} and Ba{sub 2}FeBiSe{sub 5} have been synthesized. • The crystal structure was determined by single crystal X-ray diffraction. • Both compounds melt congruently at temperatures above 1000 K. • Ba{sub 2}FeSbSe{sub 5} and Ba{sub 2}FeBiSe{sub 5} exhibit AFM ordering at 58 K (Sb) and 70 K (Bi). • Magnetic exchange between Fe{sup 3+} is mediated by either Se–Sb(Bi)–Se or Se–Ba–Se bridges.« less
  • Elemental rare earths and Se were reacted to form Rb{sub 3}Yb{sub 7}Se{sub 12} and CsEr{sub 3}Se{sub 5}. The compounds were characterized using X-ray crystallography. The structure is discussed in detail. Magnetic susceptibility and electric resistivity measurements for the compounds are reported.
  • 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{submore » 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. The corresponding structure projection is also shown. - Highlights: • Two new barium iron selenide compounds. • An original structure type Ba4Fe3Se10. • Electronic structure calculations.« less