Structure of ten-layer orthorhombic Ba5Fe5O 14 (BaFeO2.8) determined from single crystal X-ray diffraction

James L. Delattre, Angelica M. Stacy, T. Siegrist

Research output: Contribution to journalArticle

23 Citations (Scopus)

Abstract

The structure of the mixed-valent Ba5Fe5O 14 (BaFeO2.8), prepared using a molten KOH-Ba(OH) 2 flux, has been determined using single crystal X-ray diffraction. Ba5Fe5O14 forms twinned crystals with the orthorhombic space group Cmcm, a=5.7615(8), b=9.9792(14) and c=24.347(3)Å, Z=4. The structure, which is closely related to the 10H BaFeO2.65 perovskite, is composed of two oxygen-deficient BaO2 layers and eight BaO3 layers with a (hchhc)2 stacking sequence, where h and c denote hexagonal or cubic layers. A displacement of barium and oxygen atoms in the BaO2 layers from hexagonal special positions lowers the symmetry from hexagonal to orthorhombic. This combination of stacking and vacancies creates trimers of face-sharing FeO6 octahedra pillared by dimers of corner-sharing FeO4 tetrahedra. The Fe4+ atoms are located in the center of the trimer and in the tetrahedral sites. The magnetism of Ba5Fe5O14, investigated using SQUID magnetometry, is characteristic of a strongly coupled antiferromagnet.

Original languageEnglish (US)
Pages (from-to)928-935
Number of pages8
JournalJournal of Solid State Chemistry
Volume177
Issue number3
DOIs
StatePublished - Mar 1 2004

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Single crystals
Oxygen
X ray diffraction
Atoms
SQUIDs
single crystals
Magnetism
Barium
trimers
diffraction
Dimers
Perovskite
Vacancies
Molten materials
x rays
Fluxes
Crystals
tetrahedrons
magnetic measurement
barium

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Inorganic Chemistry
  • Materials Chemistry

Cite this

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title = "Structure of ten-layer orthorhombic Ba5Fe5O 14 (BaFeO2.8) determined from single crystal X-ray diffraction",
abstract = "The structure of the mixed-valent Ba5Fe5O 14 (BaFeO2.8), prepared using a molten KOH-Ba(OH) 2 flux, has been determined using single crystal X-ray diffraction. Ba5Fe5O14 forms twinned crystals with the orthorhombic space group Cmcm, a=5.7615(8), b=9.9792(14) and c=24.347(3){\AA}, Z=4. The structure, which is closely related to the 10H BaFeO2.65 perovskite, is composed of two oxygen-deficient BaO2 layers and eight BaO3 layers with a (hchhc)2 stacking sequence, where h and c denote hexagonal or cubic layers. A displacement of barium and oxygen atoms in the BaO2 layers from hexagonal special positions lowers the symmetry from hexagonal to orthorhombic. This combination of stacking and vacancies creates trimers of face-sharing FeO6 octahedra pillared by dimers of corner-sharing FeO4 tetrahedra. The Fe4+ atoms are located in the center of the trimer and in the tetrahedral sites. The magnetism of Ba5Fe5O14, investigated using SQUID magnetometry, is characteristic of a strongly coupled antiferromagnet.",
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Structure of ten-layer orthorhombic Ba5Fe5O 14 (BaFeO2.8) determined from single crystal X-ray diffraction. / Delattre, James L.; Stacy, Angelica M.; Siegrist, T.

In: Journal of Solid State Chemistry, Vol. 177, No. 3, 01.03.2004, p. 928-935.

Research output: Contribution to journalArticle

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AB - The structure of the mixed-valent Ba5Fe5O 14 (BaFeO2.8), prepared using a molten KOH-Ba(OH) 2 flux, has been determined using single crystal X-ray diffraction. Ba5Fe5O14 forms twinned crystals with the orthorhombic space group Cmcm, a=5.7615(8), b=9.9792(14) and c=24.347(3)Å, Z=4. The structure, which is closely related to the 10H BaFeO2.65 perovskite, is composed of two oxygen-deficient BaO2 layers and eight BaO3 layers with a (hchhc)2 stacking sequence, where h and c denote hexagonal or cubic layers. A displacement of barium and oxygen atoms in the BaO2 layers from hexagonal special positions lowers the symmetry from hexagonal to orthorhombic. This combination of stacking and vacancies creates trimers of face-sharing FeO6 octahedra pillared by dimers of corner-sharing FeO4 tetrahedra. The Fe4+ atoms are located in the center of the trimer and in the tetrahedral sites. The magnetism of Ba5Fe5O14, investigated using SQUID magnetometry, is characteristic of a strongly coupled antiferromagnet.

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