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• W2061504871 abstract "VF 3 -type FeF 3 is generally considered as a perovskite with a completely vacant A site. The high-pressure structural evolution of FeF 3 has been studied by both X-ray diffraction and theoretical simulation up to 62.0 GPa. Experimental and theoretical results demonstrate that VF 3 -type FeF 3 is stable up to 50 GPa. The structural evolution presents three features at different pressure ranges. At P < 10 GPa, the volume reduction is dominated by the FeF 6 octahedral rotation, and a small octahedral strain develops upon compression, which represents an elongation of FeF 6 octahedra along the c axis. Between 10 and 25 GPa, the volume reduction is mainly attributed to the Fe—F bond length decreasing, and the octahedral strain gradually disappears. Between 25 and 50 GPa, an octahedral elongation along the a axis quickly develops, resulting in a substantial structural distortion. Structural instability is predicted at P > 51 GPa on the basis of a soft mode occurring in phonon calculations. The pressure–volume relationship is described by a third-order Birch–Murnaghan equation-of-state with B 0 = 14 (1) GPa, B 0 ′ = 17 (1) by experiment and B 0 = 10.45 (1) GPa, B ′ 10 = 12.13 (1) by calculation." @default.
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• W2061504871 date "2014-09-18" @default.
• W2061504871 modified "2023-09-24" @default.
• W2061504871 title "Experimental and theoretical investigation on the compression mechanism of FeF₃up to 62.0 GPa" @default.
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• W2061504871 doi "https://doi.org/10.1107/s2052520614014322" @default.
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