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BaFe2Se3 (Pnma, CsAg2I3-type structure), recently assumed to showsuperconductivity at ~ 11 K, exhibits a pressure-dependent structuraltransition to the CsCu2Cl3-type structure (Cmcm space group) around 60 kbar, asevidenced from pressure-dependent synchrotron powder diffraction data.Temperature-dependent synchrotron powder diffraction data indicate an evolutionof the room-temperature BaFe2Se3 structure towards a high symmetry CsCu2Cl3form upon heating. Around 425 K BaFe2Se3 undergoes a reversible, first orderisostructural transition, that is supported by the differential scanningcalorimetry data. The temperature-dependent structural changes occur in twostages, as determined by the alignment of the FeSe4 tetrahedra andcorresponding adjustments of the positions of Ba atoms. On further heating, asecond order phase transformation into the Cmcm structure is observed at 660 K.A rather unusual combination of isostructural and second-order phasetransformations is parameterized within phenomenological theory assuminghigh-order expansion of Landau potential. A generic phase diagram mappingobserved structures is proposed on the basis of the parameterization.

Crystal Structure of BaFe2Se3 as a Function of Temperature and Pressure: Phase Transition Phenomena and High-Order Expansion of Landau Potential