Effect of scandium atoms substitution on the two-slab structure of scandate BaGd2Sc2O7

Y.A. Titov; N.M. Belyavina; M.S. Slobodyanik; O.I. Nakonechna; N.Yu. Strutynska; V.V. Chumak

doi:10.15330/pcss.24.4.742-747

Authors

Y.A. Titov Taras Shevchenko National University of Kyiv, Kyiv, Ukraine
N.M. Belyavina Taras Shevchenko National University of Kyiv, Kyiv, Ukraine
M.S. Slobodyanik Taras Shevchenko National University of Kyiv, Kyiv, Ukraine
O.I. Nakonechna Laboratory for Surface Science and Coating Technologies, EMPA − Swiss Federal Laboratories for Materials Science and Technology, Duebendorf, Switzerland
N.Yu. Strutynska Taras Shevchenko National University of Kyiv, Kyiv, Ukraine
V.V. Chumak Zhytomyr Ivan Franko state university, Zhytomyr, Ukraine

DOI:

https://doi.org/10.15330/pcss.24.4.742-747

Keywords:

compounds of An 1BnO3n 1 – type, slab perovskite-like structure, isomorphism, X-ray powder diffraction

Abstract

Tetragonal crystal structure (space group P4₂/mnm (No 136)) of the isovalently substituted BaGd₂Sc_2-xIn_xO₇ phase with x = 0.5 was determined by X-ray powder diffraction methods. The crystal structure of BaGd₂Sc_1.5In_0.5O₇ consists of two-dimensional perovskite-like blocks with a thickness of two slabs of (Sc,In)O₆ octahedra connected by vertices. A slab of GdO₉ polyhedra is located between the blocks. There are no direct (Sc,In) – O – (Sc,In) connections between the octahedra of adjacent blocks. They are "stitched" to each other with the help of – O – Gd – O – bonds. Ba atoms are arranged only in the cubooctahedral voids of the perovskite-like block and their coordination number is 12. Analysis of the crystal chemical characteristics of BaGd₂Sc₂O₇ and BaGd₂Sc_1.5In_0.5O₇ showed that upon the isovalent substitution of Sc atoms by large In atoms in slab perovskite-like structure leads to increase of the deformation degree of (Sc,In)O₆ octahedra, GdO₉interblock polyhedra, increase in average (Sc,In) – O bond length and a decrease the degree deformation of BaO₁₂cuboctahedrons. Such changes lead to the destabilization of the slab perovskite-like structure and determine the limitation of the area of BaGd₂Sc_2-xIn_xO₇ solid solutions and the absence of BaGd₂In₂O₇ compound.

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