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Single-crystal X-ray diffraction investigation of the reversible order-disorder phase transition in iron-deficient TlFe2-xSe2

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Ruck,  M.
Michael Ruck, Max Planck Fellow, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Citation

Ahrens, E., Nitsche, F., Doert, T., & Ruck, M. (2014). Single-crystal X-ray diffraction investigation of the reversible order-disorder phase transition in iron-deficient TlFe2-xSe2. Crystal Research and Technology, 49(1), 32-37. doi:10.1002/crat.201300223.


Cite as: https://hdl.handle.net/11858/00-001M-0000-0019-E4CE-9
Abstract
A reversible phase transition was found for iron-deficient TlFe2-xSe2 (x approximate to 0.4) and investigated on single crystals using high temperature synchrotron radiation X-ray diffraction. Full data sets have been collected at room temperature and at 200 degrees C to evaluate the structures. The high-temperature form (space group I4/mmm, lattice parameters a = 3.8919(3) angstrom, c = 14.027(3) angstrom) shows complete statistical disorder of iron positions and vacancies in a ThCr2Si2 type structure. The low-temperature form corresponds to a root 5 x root 5 superstructure of the ThCr2Si2 type (I4/m, a = 8.6966(2) angstrom, c = 14.009(9) angstrom) and shows partial ordering of iron positions and vacancies. A group-subgroup relation can be compiled between both structures. (c) 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim