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Structural invariance upon antiferromagnetic ordering in geometrically frustrated swedenborgite, CaBaCo2Fe2O7

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Kuo,  C.-Y.
Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Hu,  Z.
Zhiwei Hu, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Valldor,  M.
Martin Valldor, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Citation

Reim, J. D., Rosén, E., Schweika, W., Meven, M., Leo, N. R., Meier, D., et al. (2014). Structural invariance upon antiferromagnetic ordering in geometrically frustrated swedenborgite, CaBaCo2Fe2O7. Journal of Applied Crystallography, 47, 2038-2047. doi:10.1107/S1600576714023528.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0024-9EB8-9
Abstract
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 P6(3)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 T-N = 159 K to an antiferromagnetic ground state, but with a persisting hexagonal symmetry and intrinsic geometric frustration.