Structural invariance upon antiferromagnetic ordering in geometrically frustrated swedenborgite, CaBaCo2Fe2O7

J. D. Reim, E. Rosén, W. Schweika, M. Meven, N. R. Leo, D. Meier, M. Fiebig, M. Schmidt, C. Y. Kuo, T. W. Pi, Z. Hu, M. Valldor

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)


Centimetre-sized single crystals of high-quality CaBaCo2Fe2O7 were synthesized by the optical floating zone technique. The metal-to-metal stoichiometry and oxygen content were confirmed by spectroscopy and thermal reduction experiments. The hexagonal symmetry P63 mc (No. 186) well describes the powder X-ray and neutron diffraction as well as single-crystal neutron diffraction at all measured temperatures. This symmetry is also consistent with optical second harmonic generation data obtained between 10 and 295 K. However, a satisfactory structure description from single-crystal neutron diffraction data needs an oxygen split position. Specific heat, magnetic susceptibility and powder neutron diffraction data indicate a magnetic phase transition at TN = 159 K to an antiferromagnetic ground state, but with a persisting hexagonal symmetry and intrinsic geometric frustration.

Original languageEnglish
Pages (from-to)2038-2047
Number of pages10
JournalJournal of Applied Crystallography
Issue number6
Publication statusPublished - 2014 Dec 1


  • antiferromagnetic ordering
  • swedenborgite
  • transition metal oxides

ASJC Scopus subject areas

  • Biochemistry, Genetics and Molecular Biology(all)


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