Effect of lone-electron-pair cations on the orientation of crystallographic shear planes in anion-deficient perovskites

Dmitry Batuk, Maria Batuk, Artem M. Abakumov, Alexander A. Tsirlin, Catherine McCammon, Leonid Dubrovinsky, Joke Hadermann

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13 Citations (Scopus)

Abstract

Factors affecting the structure and orientation of the crystallographic shear (CS) planes in anion-deficient perovskites were investigated using the (Pb1-zSrz)1-xFe1+xO3-y perovskites as a model system. The isovalent substitution of Sr2+ for Pb2+ highlights the influence of the A cation electronic structure because these cations exhibit very close ionic radii. Two compositional ranges have been identified in the system: 0.05 ≤ z ≤ 0.2, where the CS plane orientation gradually varies but stays close to (203)p, and 0.3 ≤ z ≤ 0.45 with (101)p CS planes. The incommensurately modulated structure of Pb0.792Sr0.168Fe1.040O 2.529 was refined from neutron powder diffraction data using the (3 + 1)D approach (space group X2/m(α0γ), X = (1/ 2, 1/2, 1/2, 1/2), a = 3.9512(1) Å, b = 3.9483(1) Å, c = 3.9165(1) Å, β = 93.268(2), q = 0.0879(1)a* + 0.1276(1)c, RF = 0.023, RP = 0.029, and T = 900 K). A comparison of the compounds with different CS planes indicates that the orientation of the CS planes is governed mainly by the stereochemical activity of the lone-electron-pair cations inside the perovskite blocks.

Original languageEnglish
Pages (from-to)10009-10020
Number of pages12
JournalInorganic Chemistry
Volume52
Issue number17
DOIs
Publication statusPublished - 2 Sep 2013
Externally publishedYes

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