Fig. 3.

Comparison of Ar adsorption sites in ZIF-8-HP. a 1.20 GPa (298 K) crystal structure and b GCMC simulations at 100 kPa (at 83 K) of Ar. Colour scheme; Zn (light grey), N (light blue) and C (grey). Hydrogen atoms have been omitted for clarity. In a and b framework atoms are drawn as capped sticks, while Ar atoms are coloured according to the six symmetry-independent sites. In a Ar atoms are drawn with anisotropic displacement parameters (50% probability), while in b Ar atoms are shown as the binned positions with their relative energies from the GCMC simulation