A structural diagnostics diagram for metallofullerenes encapsulating metal carbides and nitrides

Sachiko Maki, Eiji Nishibori, Ikuya Terauchi, Masayuki Ishihara, Shinobu Aoyagi, Makoto Sakata, Masaki Takata, Hisashi Umemoto, Takashi Inoue, Hisanori Shinohara

Research output: Contribution to journalArticlepeer-review

17 Citations (Scopus)


Systematic structural studies of 24 different kinds of endohedral metallofullerenes, MxC2n (M = La, Y, Sc, Lu, Ti, Eu, Er, Hf, Sc3N; 34 ≤ n ≤ 43), as 1:1 cocrystals with solvent toluene molecules have been carried out using synchrotron radiation powder diffraction. Thirteen of the 24 molecular structures, including five metal carbides, one metal nitride endohedral fullerene, and one hollow fullerene, have been determined by a combination of the maximum entropy method and Rietveld refinement of the X-ray diffraction data obtained. We have found that the volume for one fullerene and one toluene molecule depends linearly on the number of carbon atoms in the fullerene cage. Fifteen different kinds of metal carbide endohedral fullerenes have been identified, which can be structurally characterized from the obtained lattice constants using only this linear dependence. The linear dependence found in the present study provides a metallofullerene diagnostics diagram that may have universal importance for structural characterization of the so-called cluster endohedral fullerenes.

Original languageEnglish
Pages (from-to)918-923
Number of pages6
JournalJournal of the American Chemical Society
Issue number2
Publication statusPublished - 2013 Jan 16


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