ZIF-75 under Pressure: Negative Linear Compressibility and Pressure-Induced Instability

The behavior of the crystal structure zeolitic imidazolate framework ZIF-75 under pressure was studied by means periodic density functional theory methods. Experimentally, it shown that this material is tetragonal, space group I41/a at room temperature. However, according to calculations, zero temperature monoclinic, C2/c. Irrespective symmetry material, results show exhibits a negative linear compressibility effect and unstable relatively small applied pressures order 0.1 GPa.