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

Francisco Colmenero; Vicente Timón

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

2022

Francisco Colmenero | Vicente Timón

The behavior of the crystal structure of the zeolitic imidazolate framework ZIF-75 under pressure was studied by means of periodic density functional theory methods. Experimentally, it was shown that this material is tetragonal, space group <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi mathvariant="normal">I</mi><mn>41</mn><mo>/</mo><mi>a</mi></mrow></semantics></math></inline-formula> at room temperature. However, according to the calculations, at zero temperature this material is monoclinic, space group <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi mathvariant="normal">C</mi><mn>2</mn><mo>/</mo><mi>c</mi></mrow></semantics></math></inline-formula>. Irrespective of the symmetry of the material, the results show that ZIF-75 exhibits a negative linear compressibility effect and is unstable under relatively small applied pressures of the order of 0.1 GPa.

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