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• W2003123558 abstract "Abstract The high pressure behaviour of cubic silica sodalite has been investigated by ab initio calculations based on density functional theory. The experimentally observed phase transition from the fully-expanded ideal sodalite framework (space group Im 3̅ m ) to a collapsed framework with space group I 4̅3 m could be successfully reproduced to appear at 0.12 GPa. This transition is discontinuous. The mechanism of the transition can be understood in terms of a tilt of the framework and of deformations of the SiO 4 -tetrahedra. Discontinuities of the enthalpy, cell volume, Si-O bond lengths and angles at 1.15 and 3.01 Gpa point at further possible pressure-induced iso-symmetric phase transitions in the space group I 4̅3 m ." @default.
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• W2003123558 date "2001-09-01" @default.
• W2003123558 modified "2023-09-25" @default.
• W2003123558 title "Compression mechanism of cubic silica sodalite [Si₁₂O₂₄]: a first principles study of the <i>Im</i>3̅<i>m</i> to <i>I</i>4̅3<i>m</i> phase transition" @default.
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• W2003123558 doi "https://doi.org/10.1524/zkri.216.9.495.20347" @default.
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