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RESEARCH PRODUCT
Canted Antiferromagnetism on Rectangular Layers of Fe2+ in Polymorphic CaFeSeO
Peter AdlerSungjoon HuhMartin ValldorAlexander C. KomarekVadim KsenofontovKwing To LaiLiu Hao TjengChang Yang KuoTun Wen PiHelge RosnerZhiwei HuPi Shan ChangMaría Teresa Fernández-díazsubject
ChemistryNeutron diffraction02 engineering and technologyCrystal structure010402 general chemistry021001 nanoscience & nanotechnology01 natural sciencesMagnetic susceptibility0104 chemical sciencesInorganic ChemistryCrystalCrystallographyAntiferromagnetismDensity functional theoryPhysical and Theoretical Chemistry0210 nano-technologySpectroscopySpin cantingdescription
From stoichiometric amounts of CaO, Fe, and Se, pure powders and single crystals of quaternary Ca[FeSe2/2O2/2]∞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 [FeSe2/2O2/2]2−∞2 layers. The two polymorphs have similar unit cells but different crystal symmetries (Cmc21 and Pnma), of which the former is non-centrosymmetric. Fe is divalent (d6) 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 (TN = 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 int...
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2017-03-27 | Inorganic Chemistry |