Synthesis and crystal structure of Fe[(Te1.5Se0.5)O5]Cl,the first iron compound with selenate(IV) and tellurate(IV) groups |
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| Institution: | 1. Faculty of Materials Science, Lomonosov Moscow State University, Leninskie Gory, Moscow 119991, Russia;2. Department of Chemistry, Lomonosov Moscow State University, Leninskie Gory, Moscow 119991, Russia;3. FSRC “Crystallography and Photonics” RAS, Leninskii pr. 59, Moscow, 119333, Russia;4. Kurnakov Institute of General and Inorganic Chemistry RAS, Leninskii pr. 31, Moscow, 119991, Russia;1. Department of Physics and Institute for Functional Nanomaterials, University of Puerto Rico, PR 00936-8377, USA;2. Department of Physics, Indian Institute of Technology, Delhi, India;1. Kurnakov Institute of General and Inorganic Chemistry RAS, Moscow, Russia;2. Lappeenranta University of Technology, Finland;3. National Institute of Science and Technology, MISiS, Moscow, Russia;4. Institute of Physics, Polish Academy of Sciences, Warsaw, Poland;1. Key Laboratory of Bio-Inspired Smart Interfacial Science and Technology of Ministry of Education, Beijing Key Laboratory of Bio-Inspired Energy Materials and Devices, School of Chemistry and Environment, Beihang University, Beijing 100191, PR China;2. National Laboratory for Molecular Science, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, PR China;1. Sfax University, Faculty of Sciences, B. P. 1171, 3000, Tunisia;2. Instituto de Ciencia de Materiales de Madrid, Consejo Superior de Investigaciones Científicas, Cantoblanco, E-28049 Madrid, Spain;3. Institut Laue-Langevin, B.P. 156, F-38042 Grenoble Cedex 9, France;4. Sfax University, National School of Engineers, B. P. W 3038, Tunisia;1. Centre for Crystal Growth, VIT University, Vellore, Tamil Nadu, 632014, India;2. Laser Materials Development & Devices Division, Raja Ramanna Centre for Advanced Technology, Indore, 452013, India;1. National Research Centre “Kurchatov Institute”, 1 Akademika Kurchatova sq., Moscow 123182, Russian Federation;2. N.S. Enikolopov Institute of Synthetic Polymer Materials RAS, 70 Profsoyuznaya str., Moscow 117393, Russian Federation;3. P.N. Lebedev Physical Institute RAS, 53 Leninskij pr., Moscow 119991, Russian Federation |
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| Abstract: | During the search for selenium analogues of FeTe2O5Cl, the new iron (III) tellurate(IV) selenate(IV) chloride with the composition Fe(Te1.5Se0.5)O5]Cl was synthesized by chemical vapor transport (CVT) reaction and characterized by TGA-, EDX-,SCXRD-analysis, as well as IR and Raman spectroscopy. It was found that Fe(Te1.5Se0.5)O5]Cl crystallizes in the monoclinic space group P21/c with unitcell parameters a = 5.183(3) Å, b = 15.521(9) Å, c = 7.128(5) Å and β = 107.16(1)°. The crystal structure of Fe(Te1.5Se0.5)O5]Cl represents a new structure type and contains electroneutral heteropolyhedral layers formed by dimers of the FeO5Cl]8– octahedra, linked via common O-O edges, and mixed Te3SeO10]4- tetramers. Adjacent layers are stacked along the b axis and linked by weak residual bonds. The new compound is stable up to 420 °C. DFT calculations predict Fe(Te1.5Se0.5)O5]Cl to be a wide-gap semiconductor with the band gap of ca. 2.7 eV. |
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| Keywords: | Synthesis Crystal structure Iron Selenates(IV) Tellurates(IV) DFT |
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