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Structure change of Ca_1–xSr_xTiO₃ perovskite with composition and pressure

Department of Earth and Space Science, Graduate School of Science, Osaka University, 1-1, Machikaneyama Toyonaka Osaka, 560-0043 Japan

Correspondence: ^* E-mail: b61400{at}center.osaka-u.ac.jp

Structure refinements of solid solutions of (Ca_1–xSr_x)TiO₃ (x = 0.0, 0.25, 0.5, 0.6, 0.65, and 1.0) were undertaken using single crystals at ambient conditions. Their lattice constants, c/a axial ratios, and cell volumes indicate continuous changes from orthorhombic to cubic through a tetragonal phase. The orthorhombic structure is continuous between x = 0.0 and x = 0.6, and a phase at x = 0.65 shows a tetragonal structure with space group I4/mcm. With increasing Sr substitution, the symmetry changes to cubic with Pmm space group. A-O and B-O distances in ABO₃ perovskite were determined as a function of the composition of the A cation (Ca and Sr). Tilting and rotation angles of the TiO₆ octahedral linkage with x of (Ca_1–xSr_x)TiO₃ were also evaluated. Single-crystal structure refinements of Ca_0.35Sr_0.65TiO₃ perovskite at 3.5, 4.1, and 7.0 GPa at 300 K were carried out using a diamond anvil cell. The tetragonal phase transforms to an orthorhombic structure with space group Pbnm at 3.5 GPa. The polymorphic transition of ^VIIIA^2+VIB⁴⁺O₃ perovskites under compression is discussed.

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