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  Effect of Lone-Electron-Pair Cations on the Orientation of Crystallographic Shear Planes in Anion-Deficient Perovskites

Batuk, D., Batuk, M., Abakumov, A. M., Tsirlin, A. A., McCammon, C., Pubrovinsky, L., et al. (2013). Effect of Lone-Electron-Pair Cations on the Orientation of Crystallographic Shear Planes in Anion-Deficient Perovskites. Inorganic Chemistry, 52(17), 10009-10020. doi:10.1021/ic4012845.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0015-1E68-5 Version Permalink: http://hdl.handle.net/21.11116/0000-0000-74E3-D
Genre: Journal Article

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Batuk, D., Author
Batuk, M., Author
Abakumov, A. M.1, Author              
Tsirlin, A. A.2, Author              
McCammon, C., Author
Pubrovinsky, L., Author
Hadermann, J.1, Author              
Affiliations:
1Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863404              
2Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863405              

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 Abstract: Factors affecting the structure and orientation of the crystallographic shear (CS) planes in anion-deficient perovskites were investigated using the (Pb1-,Srz),-xFe(1+x),,, "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 Pb0.792Sro.,68Fel.0,002.629 was refined from neutron powder diffraction data using the (3+ 1)D approach (space group X2/rn(alpha 0(gamma)), X -= C / 2, V2, I/2), a = 3.9512(1) A, b = 3.9483(1) A, c =3.9165(1) k, = 93.268(2)6, q =0.0879(1)a* +0.1276(1)c*, R-F = 0.023, R-p = 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.

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Language(s): eng - English
 Dates: 2013-09-02
 Publication Status: Published in print
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 Rev. Method: -
 Identifiers: eDoc: 671313
ISI: 000326129000037
DOI: 10.1021/ic4012845
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Title: Inorganic Chemistry
Source Genre: Journal
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Pages: - Volume / Issue: 52 (17) Sequence Number: - Start / End Page: 10009 - 10020 Identifier: ISSN: 0020-1669