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Determination of the Crystal Structures in the A-Site-Ordered YBaMn2O6 Perovskite
12 November 2021
We present a complete structural study of the successive phase transitions observed in the YBaMn2O6 compound with the layered ordering of cations on the perovskite A-site. We have combined synchrotron radiation X-ray powder diffraction and symmetry-adapted mode analysis to describe the distorted structures as pseudosymmetric with respect to the parent tetragonal structure. The YBaMn2O6 compound shows three consecutive phase transitions on cooling from 603 K down to 100 K. It undergoes a first-order structural transition at T1 ≈ 512 K from a C2/m cell with a single Mn site to a P21/c cell with two nonequivalent Mn sites.
No checkerboard ordering of the two types of MnO6 octahedra is revealed, and there is no significant charge segregation. A second transition is observed below T2 ≈ 460 K giving rise to a duplication of the c-axis and the occurrence of four nonequivalent Mn sites. These sites are grouped in two pairs, producing, in this case, a checkerboard arrangement in the ab-plane with an average charge segregation of Δq ≈ 0.4 e. The observed distortions in this phase disagree with the formation of an orbital-ordered phase. Finally, another structural transition is observed coupled to the magnetic transition at TN ≈ 200 K and the c-axis is no longer duplicated. The low-temperature phase is polar with SG P21. It also contains four nonequivalent Mn sites grouped in two pairs. The charge difference between these pairs is increased, achieving a value of Δq ≈ 0.7 e. In this phase, an asymmetric stretching mode favors a Jahn–Teller-like distortion in the expanded MnO6 octahedra that could be associated with an ordering of eg (3dx2z2/3dy2z2) orbitals. Our refinements disclose that this phase is ferroelectric with significant polar displacements of the Mn and Obasal atoms along the b-axis. The simultaneous occurrence of ferroelectricity and magnetic ordering indicates that YBaMn2O6 can be considered as a type II multiferroic compound and can present magnetoelectric coupling.
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Determination of the Crystal Structures in the A-Site-Ordered YBaMn2O6 Perovskite

Javier Blasco*, Gloria Subías, José Luis García-Muñoz, François Fauth, and Joaquín García

J. Phys. Chem. C 2021, 125, 35, 19467–19480
Publication Date:August 30, 2021