Fig. 4. Location of adsorbed Xe atoms in SIFSIX-3-Ni from (a) powder X-ray diffraction studies (b) snapshots of Xe positions from molecular simulations of Xe adsorption at 0.2 bar. In (b), the darker color shows higher spatial probability density. Note that only one Xe will fit in each cage at any given time. The view is down the c-axis.
