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BaFe0.875Re0.125O3−δ and BaFe0.75Ta0.25O3−δ as potential cathodes for solid-oxide fuel-cells: a structural study from neutron diffraction data

  • Crisanto García-Ramos , Vanessa Cascos , Jesús Prado-Gonjal , Rainer Schmidt , María Teresa Fernández-Díaz , Kiril Krezhov and José Antonio Alonso EMAIL logo
Published/Copyright: July 4, 2022
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Zeitschrift für Kristallographie - Crystalline Materials
From the journal Zeitschrift für Kristallographie - Crystalline Materials Volume 237 Issue 8-9

Abstract

In this work, two new perovskites of composition BaFe0.875Re0.125O3−δ and BaFe0.75Ta0.25O3−δ, designed from ab-initio calculations to fulfill different requisites of cathode materials for solid-oxide fuel cells (SOFC), were prepared and studied from the structural point of view from neutron powder diffraction (NPD) data. They are both derivatives of BaFeO3 hexagonal perovskite (space group P6 3 /mmc), typified as the 6H polytype, stabilized when the perovskite tolerance factor slightly overpasses the unity. Whereas BaFe0.875Re0.125O3−δ keeps this structural type, as demonstrated in this crystallographic study from NPD data at 295 and 4 K, with unit-cell parameters a = 5.70177(7); c = 14.0334(2) Å at 295 K, the second material, BaFe0.75Ta0.25O3−δ, is cubic and can be defined in the Pm-3m space group, corresponding of the perovskite arystotype, with a = 4.05876(3) Å. A conspicuous oxygen deficiency is observed, with a refined stoichiometry of 2.86(3) per formula unit. The anisotropic displacement factors for oxygen atoms in this last material are flattened disks perpendicular to the (Fe,Ta)-O-(Fe,Ta) direction, suggesting a dynamic tilting of the octahedra that could be related to the oxygen motion via oxygen vacancies across the structure. This is a pre-requisite for functional mixed-ionic-electronic (MIEC) materials performing as cathodes in SOFC.

Keywords: BaFeO3; cathode materials; IT-SOFC; neutron diffraction; perovskite superstructure
Corresponding author: José Antonio Alonso, Instituto de Ciencia de Materiales de Madrid, CSIC, Cantoblanco 28049 Madrid, Spain, E-mail:

  1. Author contributions: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.

  2. Research funding: We thank the financial support of the Spanish Ministry of Industry and Competitiveness to the project MAT2017-84496-R and the Spanish Ministry of Science and Innovation (MCIN/AEI/10.13039/501100011033) to the project PID2020-112848RB-C21. We thank the ILL for making all facilities available. V.C. and J.P-G. thank the Community of Madrid for granting “Atracción de Talento program” fellowship, 2019-T2/IND-13483 and project PR65/19-22459 under the Multiannual Agreement with Complutense University, respectively.

  3. Conflict of interest statement: The authors declare no conflicts of interest regarding this article.

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Supplementary Material

The online version of this article offers supplementary material (https://doi.org/10.1515/zkri-2022-0027).

Received: 2022-04-19
Accepted: 2022-06-02
Published Online: 2022-07-04
Published in Print: 2022-09-27

© 2022 Walter de Gruyter GmbH, Berlin/Boston

Articles in the same Issue

  1. Frontmatter
  2. In this issue
  3. Inorganic Crystal Structures (Original Paper)
  4. Crystal structure and magnetic properties of some compounds with GdNi2Ga3In type structure
  5. Partially disordered pyrochlore: time-temperature dependence of recrystallization and dehydration
  6. Lu37Ru16.4In4 – coloring and vacancy formation in a new structure type closely related to a 8 × 8 × 8 bcc superstructure
  7. BaFe0.875Re0.125O3−δ and BaFe0.75Ta0.25O3−δ as potential cathodes for solid-oxide fuel-cells: a structural study from neutron diffraction data
  8. Unbalanced racemates: solid state solutions containing enantiomeric pairs crystallizing in Sohncke space groups with (L:D) ratios other than (1:1) – illustrated with crystals of a Co(III) coordination compound
  9. Crystal structure and specific heat of calcium lanthanide oxyborates Ca4LnO(BO3)3
  10. Order-disorder (OD) structures of Rb2Zn(TeO3)(CO3)·H2O and Na2Zn2Te4O11
  11. Na2Cu+[Cu2+3O](AsO4)2Cl and Cu3[Cu3O]2(PO4)4Cl2: two new structure types based upon chains of oxocentered tetrahedra
  12. Organic and Metalorganic Crystal Structures (Original Paper)
  13. Two isomers Ba5Mg4C54O48H114 and Pb5Mg4C54O48H114
  14. Layered structures based on antimony tartrate dimers
https://doi.org/10.1515/zkri-2022-0027
Keywords for this article
BaFeO3; cathode materials; IT-SOFC; neutron diffraction; perovskite superstructure

Articles in the same Issue

  1. Frontmatter
  2. In this issue
  3. Inorganic Crystal Structures (Original Paper)
  4. Crystal structure and magnetic properties of some compounds with GdNi2Ga3In type structure
  5. Partially disordered pyrochlore: time-temperature dependence of recrystallization and dehydration
  6. Lu37Ru16.4In4 – coloring and vacancy formation in a new structure type closely related to a 8 × 8 × 8 bcc superstructure
  7. BaFe0.875Re0.125O3−δ and BaFe0.75Ta0.25O3−δ as potential cathodes for solid-oxide fuel-cells: a structural study from neutron diffraction data
  8. Unbalanced racemates: solid state solutions containing enantiomeric pairs crystallizing in Sohncke space groups with (L:D) ratios other than (1:1) – illustrated with crystals of a Co(III) coordination compound
  9. Crystal structure and specific heat of calcium lanthanide oxyborates Ca4LnO(BO3)3
  10. Order-disorder (OD) structures of Rb2Zn(TeO3)(CO3)·H2O and Na2Zn2Te4O11
  11. Na2Cu+[Cu2+3O](AsO4)2Cl and Cu3[Cu3O]2(PO4)4Cl2: two new structure types based upon chains of oxocentered tetrahedra
  12. Organic and Metalorganic Crystal Structures (Original Paper)
  13. Two isomers Ba5Mg4C54O48H114 and Pb5Mg4C54O48H114
  14. Layered structures based on antimony tartrate dimers
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