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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 .

Compression mechanism of cubic silica sodalite [Si 12 O 24 ]: a first principles study of the Im 3̅ m to I 4̅3 m phase transition