The crystal structure of the 2D polymerized tetragonal phase of C 60

Abstract

Single crystals of the 2D polymerized tetragonal phase of C 60 without orientational domains were obtained under high pressure and high temperature. The crystal structure of this phase was resolved using single crystal X-ray diffraction data. The cell parameters are a=9.064(3) and c=15.039(8) Å with the space group P4 2/ mmc and Z=2. A structural model of this phase proposed early was confirmed and refined to final R=0.075. The structure is slightly disordered. It consists of a random combination of the P4 2/ mmc layers (84%) and of the Immm layers (16%), along the c-axis.