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Metal Vacancy Ordering in an Antiperovskite Resulting in Two Modifications of Fe2SeO

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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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Wright,  Taylor
Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Prots,  Y.
Yuri Prots, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Citation

Valldor, M., Wright, T., Fitch, A., & Prots, Y. (2016). Metal Vacancy Ordering in an Antiperovskite Resulting in Two Modifications of Fe2SeO. Angewandte Chemie International Edition in English, 9380-9383. doi:10.1002/anie.201603920.


Cite as: https://hdl.handle.net/11858/00-001M-0000-002B-05BA-8
Abstract
Small, red Fe2SeO single crystals in two modifications were obtained from a CsCl flux. The metastable α-phase is pseudo-tetragonal (Cmce, a=16.4492(8) Å, b=11.1392(4) Å, c=11.1392(4) Å), whereas the β-phase is trigonal (P31, a=9.8349(4) Å, c=6.9591(4) Å)) and thermodynamically stable within a narrow temperature range. Both crystal structures were solved from twinned specimens. The enantiomers of the β-phase appear as racemic mixtures. Selenium and oxygen form two individual interpenetrating primitive cubic lattices, giving a bcc packing. A quasi-octahedrally coordinated iron atom is found close to the center of each surface of the selenium sublattice. The difference between the α- and β-phases is the distribution of iron at 2/3 of the surfaces. α- and β-Fe2SeO are comparable with metal-vacancy-ordered antiperovskites. Each Fe/O lattice can also be described in terms of vertex-sharing OFe4 tetrahedra, with a crystal structure similar to that of an antisilicate. Iron is divalent and has a high-spin d6 (S=2) configuration. The β-phase exhibits magnetoelectric coupling.