Crystal Structure, Physical Properties, and Electronic and Magnetic Structure of the Spin S = 5/2 Zigzag Chain Compound Bi2Fe(SeO3)2OCl3
datasetposted on 2014-06-02, 00:00 authored by Peter S. Berdonosov, Elena S. Kuznetsova, Valery A. Dolgikh, Alexei V. Sobolev, Igor A. Presniakov, Andrei V. Olenev, Badiur Rahaman, Tanusri Saha-Dasgupta, Konstantin V. Zakharov, Elena A. Zvereva, Olga S. Volkova, Alexander N. Vasiliev
We report the synthesis and characterization of the new bismuth iron selenite oxochloride Bi2Fe(SeO3)2OCl3. The main feature of its crystal structure is the presence of a reasonably isolated set of spin S = 5/2 zigzag chains of corner-sharing FeO6 octahedra decorated with BiO4Cl3, BiO3Cl3, and SeO3 groups. When the temperature is lowered, the magnetization passes through a broad maximum at Tmax ≈ 130 K, which indicates the formation of a magnetic short-range correlation regime. The same behavior is demonstrated by the integral electron spin resonance intensity. The absorption is characterized by the isotropic effective factor g ≈ 2 typical for high-spin Fe3+ ions. The broadening of ESR absorption lines at low temperatures with the critical exponent β = 7/4 is consistent with the divergence of the temperature-dependent correlation length expected for the quasi-one-dimensional antiferromagnetic spin chain upon approaching the long-range ordering transition from above. At TN = 13 K, Bi2Fe(SeO3)2OCl3 exhibits a transition into an antiferromagnetically ordered state, evidenced in the magnetization, specific heat, and Mössbauer spectra. At T < TN, the 57Fe Mössbauer spectra reveal a low saturated value of the hyperfine field Hhf ≈ 44 T, which indicates a quantum spin reduction of spin-only magnetic moment ΔS/S ≈ 20%. The determination of exchange interaction parameters using first-principles calculations validates the quasi-one-dimensional nature of magnetism in this compound.
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magnetizationPhysical PropertiesBi 2Fe exhibitsexponent β13 KBiO 4Cl BiO 3ClBi 2Fe reportMoexchange interaction parameterstransitionintegral electronMagnetic StructureSpin Scrystal Structurecorrelation regimeresonance intensitycrystal structurebismuth iron selenite oxochloride Bi 2FeSeO 3 groupsTNESR absorption linesspectra