Crystal Structure of Carbon Dioxide at High Pressure: “Superhard” Polymeric Carbon Dioxide

C. S. Yoo, H. Cynn, F. Gygi, G. Galli, V. Iota, M. Nicol, S. Carlson, D. Häusermann, and C. Mailhiot
Phys. Rev. Lett. 83, 5527 – Published 27 December 1999
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Abstract

The crystal structures of two molecular phases (I and III) and a polymeric phase (V) of CO2 have been investigated to 60 GPa. CO2I (Pa3) transforms to CO2III (Cmca) at 12 GPa with almost no change of density. Although CO2III persists in Cmca to at least 60 GPa at ambient temperature, it transforms when heated to 1800 K above 40 GPa to tridymite (P212121) CO2V with 15.3% volume change. Each carbon atom of CO2V is tetrahedrally bonded to four oxygen atoms. CO2V is likely superhard with low compressibility B0=365GPa, similar to cubic BN.

  • Received 16 June 1999

DOI:https://doi.org/10.1103/PhysRevLett.83.5527

©1999 American Physical Society

Authors & Affiliations

C. S. Yoo1, H. Cynn1, F. Gygi1, G. Galli1, V. Iota1, M. Nicol2, S. Carlson3, D. Häusermann3, and C. Mailhiot1

  • 1Lawrence Livermore National Laboratory, Livermore, California 94551
  • 2High Pressure Science Center at University of Nevada, Las Vegas, Nevada 89154
  • 3European Synchrotron Radiation Facility, Grenoble, France

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Vol. 83, Iss. 26 — 27 December 1999

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