Encyclopedia of Crystallographic Prototypes

AFLOW Prototype: A_cF240_202_h2i-001

This structure originally had the label A_cF240_202_h2i. Calls to that address will be redirected here.

If you are using this page, please cite:
D. Hicks, M. J. Mehl, E. Gossett, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 2, Comp. Mat. Sci. 161, S1-S1011 (2019). (doi=10.1016/j.commatsci.2018.10.043)

Links to this page

https://aflow.org/p/TV0E
or https://aflow.org/p/A_cF240_202_h2i-001
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FCC C Buckminsterfullerene Structure: A_cF240_202_h2i-001





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Prototype C
AFLOW prototype label A_cF240_202_h2i-001
Mineral name buckminsterfullerene
ICSD 74523
Pearson symbol cF240
Space group number 202
Space group symbol
AFLOW prototype command aflow --proto=A_cF240_202_h2i-001
--params=

  • This is an approximate representation of the structure of C buckminsterfullerene. As noted by the authors, a careful analysis of the intensity data reveals that the molecules must pack in an uncorrelated array, in full agreement with the results from most previous diffraction and spectroscopic determinations.
  • The C molecules are centered on the sites of an fcc lattice.
  • Below 249K there is a transition to a simple cubic phase of C.


Basis vectors

Lattice coordinates Cartesian coordinates Wyckoff position Atom type
= = (48h) C I
= = (48h) C I
= = (48h) C I
= = (48h) C I
= = (48h) C I
= = (48h) C I
= = (48h) C I
= = (48h) C I
= = (48h) C I
= = (48h) C I
= = (48h) C I
= = (48h) C I
= = (96i) C II
= = (96i) C II
= = (96i) C II
= = (96i) C II
= = (96i) C II
= = (96i) C II
= = (96i) C II
= = (96i) C II
= = (96i) C II
= = (96i) C II
= = (96i) C II
= = (96i) C II
= = (96i) C II
= = (96i) C II
= = (96i) C II
= = (96i) C II
= = (96i) C II
= = (96i) C II
= = (96i) C II
= = (96i) C II
= = (96i) C II
= = (96i) C II
= = (96i) C II
= = (96i) C II
= = (96i) C III
= = (96i) C III
= = (96i) C III
= = (96i) C III
= = (96i) C III
= = (96i) C III
= = (96i) C III
= = (96i) C III
= = (96i) C III
= = (96i) C III
= = (96i) C III
= = (96i) C III
= = (96i) C III
= = (96i) C III
= = (96i) C III
= = (96i) C III
= = (96i) C III
= = (96i) C III
= = (96i) C III
= = (96i) C III
= = (96i) C III
= = (96i) C III
= = (96i) C III
= = (96i) C III

References

  • D. L. Dorset and M. P. McCourt, Disorder and the molecular packing of C buckminsterfullerene: a direct electron-crystallographic analysis, Acta Crystallogr. Sect. A 50, 344–351 (1994), doi:10.1107/S0108767393012607.

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