Crystal structure of BaFe 2 Se 3 as a function of temperature and pressure: phase transition phenomena and high-order expansion of Landau potential

V. Svitlyk , D. Chernyshov , E. V. Pomjakushina , Anna Krztoń-Maziopa , K. Conder , V. Yu. Pomjakushin , R Pöttgen , V. Dmitriev


BaFe 2 Se 3 (Pnma , CsAg 2 I 3 -type structure), recently assumed to show superconductivity at ∼11 K, exhibits a pressure-dependent structural transition to the CsCu 2 Cl 3 -type structure ( Cmcm space group) around 60 kbar, as evidenced from pressure-dependent synchrotron powder diffraction data. Temperature-dependent synchrotron powder diffraction data indicate an evolution of the room-temperature BaFe 2 Se 3 structure towards a high-symmetry CsCu 2 Cl 3 form upon heating. Around 425 K BaFe 2 Se 3 undergoes a reversible, first-order isostructural transition, which is supported by the differential scanning calorimetry data. The temperature-dependent structural changes occur in two stages, as determined by the alignment of the FeSe 4 tetrahedra and corresponding adjustments of the positions of Ba atoms. On further heating, a second-order phase transformation into the C mcm structure is observed at 660 K. A rather unusual combination of isostructural and second-order phase transformations is parameterized within phenomenological theory assuming high-order expansion of the Landau potential. A generic phase diagram mapping observed structures is proposed on the basis of the parameterization.
Author V. Svitlyk - [Institut für Anorganische und Analytische Chemie]
V. Svitlyk,,
, D. Chernyshov - [European Synchrotron Radiation Facility]
D. Chernyshov,,
, E. V. Pomjakushina - [Paul Scherrer Institut]
E. V. Pomjakushina,,
, Anna Krztoń-Maziopa (FC / CICSST) - [Laboratory for Development and Methods]
Anna Krztoń-Maziopa,,
- Chair Of Inorganic Chemistry And Solid State Technology
- Laboratory for Development and Methods
, K. Conder - [Paul Scherrer Institut]
K. Conder,,
, V. Yu. Pomjakushin - [Paul Scherrer Institut]
V. Yu. Pomjakushin,,
, R Pöttgen - [Institut für Anorganische und Analytische Chemie]
R Pöttgen,,
, V. Dmitriev - [European Synchrotron Radiation Facility]
V. Dmitriev,,
Journal seriesJournal of Physics-Condensed Matter, ISSN 0953-8984
Issue year2013
Publication size in sheets15770.15
ASJC Classification3104 Condensed Matter Physics; 2500 General Materials Science
Languageen angielski
journalofphyscicscondensedmatter_2013_25_315403.pdf 1.59 MB
Score (nominal)30
Score sourcejournalList
ScoreMinisterial score = 30.0, 01-02-2020, ArticleFromJournal
Ministerial score (2013-2016) = 30.0, 01-02-2020, ArticleFromJournal
Publication indicators Scopus Citations = 13; WoS Citations = 11; Scopus SNIP (Source Normalised Impact per Paper): 2013 = 1.035; WoS Impact Factor: 2013 = 2.223 (2) - 2013=2.335 (5)
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