Modelling and interpretation of the experimental data on the 3D polymerized C60 fullerites

Some scenarios of the (3D) polymerized fullerene structure formation are proposed. The atomic positions of two such C60 orthorhombic phases have been calculated by the energy optimization of the 3D polymerized C60 cluster geometry and have been refined by the profile analysis of experimental X-ray diffraction patterns. The pattern simulations show good agreement (RwP-factor∼10%) with diffraction patterns of superhard samples prepared at 12–13 GPa pressures and 820 K temperature.