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• W2187616830 abstract "We report on high-pressure angle-dispersive X-ray diffraction data up to 15 GPa and ab initio total-energy calculations up to 242 GPa for KBrO 3 . No phase transition was found below 15 Pa in contrast to previously reported data. Its experimental bulk modulus in the quasi-hydrostatic regime is B 0 = 18.8 (9) GPa with a bulk modulus pressure derivative B ′ 0 = 8.2 (4). However, according to our ab initio calculations, KBrO 3 significantly reduces its rhombohedral distortion via small cooperative movements of the atoms and the structure progressively approaches the cubic symmetry, where the KBr subarray would adopt a topology similar to that of the corresponding B2-type bromide. This rearrangement of atoms is directly related to the Buerger's mechanism of the B 1– B 2 phase transition for halides, confirming that cations (second neighbors) do not arrange in an arbitrary way. The O atoms forming the [BrO 3 ] pyramidal units move smoothly with pressure to the center of the [K 8 ] cube faces, where electron localization function calculations present their maxima in other B 2-type compounds, eventually adopting the perovskite-type structure at P ≃ 152 GPa. Our data on KBrO 3 has been compared with chemically substituted isostructural halates, providing new insights on the compressibility of this family of compounds." @default.
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• W2187616830 date "2015-12-01" @default.
• W2187616830 modified "2023-10-18" @default.
• W2187616830 title "Crystal behavior of potassium bromate under compression" @default.
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• W2187616830 doi "https://doi.org/10.1107/s2052520615018156" @default.
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