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• W4317435663 startingPage "2069" @default.
• W4317435663 abstract "The orthorhombic polymorph of Ca2Zr5Ti2O16 (space group Pbca) has been studied by powder X-ray diffraction under high pressures up to 30 GPa using synchrotron radiation. We have found evidence of a structural phase transition at 12-13 GPa. The phase transition causes an enhancement of the crystal symmetry. The high-pressure phase is tetragonal, being described by space group I41/acd. The space groups of the high- and low-pressure phases have a group/subgroup relationship. However, the phase transition is accompanied by a discontinuous change in the unit-cell volume, indicating that the phase transition can be classified as first order. We have also performed density functional theory calculations. These simulations support the occurrence of the orthorhombic-to-tetragonal transition. The pressure-volume equation of state and axial compressibilities have been determined for both polymorphs. The results are compared with previous studies in related oxides." @default.
• W4317435663 created "2023-01-19" @default.
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• W4317435663 date "2023-01-19" @default.
• W4317435663 modified "2023-10-16" @default.
• W4317435663 title "High-Pressure X-ray Diffraction Study of Orthorhombic Ca₂Zr₅Ti₂O₁₆" @default.
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• W4317435663 doi "https://doi.org/10.1021/acs.jpcc.2c08011" @default.
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