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Canted Antiferromagnetism on Rectangular Layers of Fe2+ in Polymorphic CaFeSeO

MPS-Authors
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Lai,  Kwing To
Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Komarek,  Alexander Christoph
Alexander Komarek, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Chang,  Pi-Shan
Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Huh,  Sungjoon
Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Rosner,  Helge
Physics of Quantum Materials, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Kuo,  Chang-Yang
Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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

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Adler,  Peter
Peter Adler, Inorganic Chemistry, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Tjeng,  Liu Hao
Liu Hao Tjeng, Physics of Correlated Matter, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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

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Citation

Lai, K. T., Komarek, A. C., Fernández-Díaz, M. T., Chang, P.-S., Huh, S., Rosner, H., et al. (2017). Canted Antiferromagnetism on Rectangular Layers of Fe2+ in Polymorphic CaFeSeO. Inorganic Chemistry, 56(8), 4271-4279. doi:10.1021/acs.inorgchem.6b02098.


Cite as: http://hdl.handle.net/11858/00-001M-0000-002D-49BE-2
Abstract
From stoichiometric amounts of CaO, Fe, and Se, pure powders and single crystals of quaternary Ca-infinity(2)[FeSe2/2O2/2] can be obtained by solid-state reaction and self-flux growth, respectively. The as-synthesized compound exhibits a polymorphic crystal structure, where the two modifications have different stacking sequences of (2)(infinity)[FeSe2/2O2/2](2-) layers. The two polymorphs have similar unit cells but different crystal symmetries (Cmc2(1), and Pnma), of which the former is non-centrosymmetric. Fe is divalent (d(6)) and high-spin, as proven by X-ray spectroscopy, Mossbauer spectroscopy, and powder neutron diffraction data. The latter two, in combination with magnetic susceptibility and specific heat data, reveal a long-range antiferromagnetic spin order (T-N = 160 K) with a minor spin canting. CaFeSeO is an electronic insulator, as confirmed by resistivity measurements and density functional theory calculations. The latter also suggest a relatively small energy difference between the two polymorphs, explaining their intimate intergrowth.