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  • 1
    Publication Date: 2018-07-19
    Description: The structure of crystalline [60]fullerene with a lithium cation inside (Li + @C 60 ) was determined by synchrotron radiation X-ray diffraction measurements to understand the electrostatic and thermal properties of the encapsulated Li + cation. Although the C 60 cages show severe orientation disorder in [Li + @C 60 ](TFPB – )·C 4 H 10 O and [Li + @C 60 ](TFSI – )·CH 2 Cl 2 , the Li + cations are rather ordered at specific positions by electrostatic interactions with coordinated anions outside the C 60 cage. The Li + @C 60 molecules in [Li + @C 60 ](ClO 4 – ) with a rock-salt-type cubic structure are fully disordered with almost uniform spherical shell charge densities even at 100 K by octahedral coordination of ClO 4 – tetrahedra and show no orientation ordering, unlike [Li + @C 60 ](PF 6 – ) and pristine C 60 . Single-bonded (Li + @C 60 – ) 2 dimers in [Li + @C 60 – ](NiOEP)⋅CH 2 Cl 2 are thermally stable even at 400 K and form Li + –C bonds which are shorter than Li + –C bonds in [Li + @C 60 ](PF 6 – ) and suppress the rotational motion of the Li + cations.
    Keywords: materials science
    Electronic ISSN: 2054-5703
    Topics: Natural Sciences in General
    Published by Royal Society
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