High-Resolution Analysis of (Sc₃C₂)@C₈₀ Metallofullerene by Third Generation Synchrotron Radiation X-ray Powder Diffraction

The X-ray structure of Sc3C82 is redetermined by the MEM/Rietveld method by using synchrotron radiation powder data at SPring-8, where the C2 encapsulated structure available to discuss the Sc−Sc interatomic distances has been determined. The encapsulated three scandium atoms form a triangle shape. A spherical charge distribution originating from the C2 molecule is located at the center of the triangle. Interatomic distances between Sc and Sc are 3.61(3) Å in the triangle. The distance between Sc and the center of the C2 molecule is 2.07(1) Å.