Structure and phase transitions of the 6,6-cyclopropane isomer of C61H2

M. R. Stetzer, P. A. Heiney, P. W. Stephens, R. E. Dinnebier, Q. Zhu, A. R. McGhie, R. M. Strongin, B. M. Brandt, and A. B. Smith, III
Phys. Rev. B 62, 9305 – Published 1 October 2000
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Abstract

We have used x-ray powder diffraction and differential scanning calorimetry to study the crystalline structures and thermal behavior of the 6,6-cyclopropane isomer of C61H2. At room temperature, the C61H2 cyclopropane molecules, like those of the 6,5-annulene isomer and C60O epoxide, are orientationally disordered and crystallize on a face-centered-cubic lattice such that their methylene groups are statistically disordered among the octahedral voids. Unlike 6,5C61H2 and C60O, the low-temperature structure is not Pa3¯, but rather a low-symmetry orthorhombic lattice in which ab<c. The orientational melting takes place via a two-step transition centered around 198–213 K.

  • Received 22 May 2000

DOI:https://doi.org/10.1103/PhysRevB.62.9305

©2000 American Physical Society

Authors & Affiliations

M. R. Stetzer* and P. A. Heiney

  • Department of Physics and Astronomy and Laboratory for Research on the Structure of Matter, University of Pennsylvania, Philadelphia, Pennsylvania 19104

P. W. Stephens and R. E. Dinnebier

  • Department of Physics and Astronomy, State University of New York at Stony Brook, Stony Brook, New York 11974

Q. Zhu§

  • Department of Physics, Brookhaven National Laboratory, Upton, New York 11973

A. R. McGhie

  • Laboratory for Research on the Structure of Matter, University of Pennsylvania, Philadelphia, Pennsylvania 19104

R. M. Strongin, B. M. Brandt, and A. B. Smith, III

  • Department of Chemistry and Laboratory for Research on the Structure of Matter, University of Pennsylvania, Philadelphia, Pennsylvania 19104

  • *Present address: Department of Physics, University of Waterloo, Waterloo, Ontario, Canada N2L 3G1.
  • Corresponding author.
  • Present address: Laboratory of Crystallography, Universität Bayreuth, D-95440 Bayreuth, Germany.
  • §Present address: Symmorphix Inc., 1278 Reamwood Avenue, Sunnyvale, CA 94089.
  • Present address: Department of Chemistry, Louisiana State University, Baton Rouge, Louisiana 70803.

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Vol. 62, Iss. 14 — 1 October 2000

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