Detailed Structure Analysis of Atomic Positions and Defects in Zirconium Metal–Organic Frameworks

We report the structure of the Zr metal–organic frameworks (MOFs) UiO-66 and UiO-67 to very fine detail using synchrotron single-crystal X-ray diffraction and the synthesis method used to obtain single crystals. Zr terephthalate MOF UiO-66 is known to have missing linkers, and the nature of these are shown to be coordinating water and solvent molecules. Single crystals of the isoreticular material UiO-67 does not show such missing linker defects.