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Crystal structure of carbon dioxide at high pressure : "Superhard" polymeric carbon dioxide

Yoo, C. S. ; Cynn, H. ; Gygi, F. ; Galli, G. ; Iota, V. ; Nicol, M. ; Carlson, S. LU ; Häusermann, D. and Mailhiot, C. (1999) In Physical Review Letters 83(26 I). p.5527-5530
Abstract

The crystal structures of two molecular phases (I and III) and a polymeric phase (V) of CO2 have been investigated to 60 GPa. CO2-1 (Pa3) transforms to CO2-III (Cmca) at 12 GPa with almost no change of density. Although CO2-III persists in Cmca to at least 60 GPa at ambient temperature, it transforms when heated to 1800 K above 40 GPa to tridymite (P212121) CO2-V with 15.3% volume change. Each carbon atom of CO2-V is tetrahedrally bonded to four oxygen atoms. CO2-V is likely superhard with low compressibility B0 = 365 GPa, similar to cubic BN.

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author
; ; ; ; ; ; ; and
publishing date
type
Contribution to journal
publication status
published
in
Physical Review Letters
volume
83
issue
26 I
pages
4 pages
publisher
American Physical Society
external identifiers
  • scopus:4243171698
ISSN
0031-9007
language
English
LU publication?
no
id
42f9c9c7-0d14-4668-a7c4-a54afa2ca416
date added to LUP
2016-05-04 11:24:27
date last changed
2022-04-24 07:13:03
@article{42f9c9c7-0d14-4668-a7c4-a54afa2ca416,
  abstract     = {{<p>The crystal structures of two molecular phases (I and III) and a polymeric phase (V) of CO<sub>2</sub> have been investigated to 60 GPa. CO<sub>2</sub>-1 (Pa3) transforms to CO<sub>2</sub>-III (Cmca) at 12 GPa with almost no change of density. Although CO<sub>2</sub>-III persists in Cmca to at least 60 GPa at ambient temperature, it transforms when heated to 1800 K above 40 GPa to tridymite (P2<sub>1</sub>2<sub>1</sub>2<sub>1</sub>) CO<sub>2</sub>-V with 15.3% volume change. Each carbon atom of CO<sub>2</sub>-V is tetrahedrally bonded to four oxygen atoms. CO<sub>2</sub>-V is likely superhard with low compressibility B<sub>0</sub> = 365 GPa, similar to cubic BN.</p>}},
  author       = {{Yoo, C. S. and Cynn, H. and Gygi, F. and Galli, G. and Iota, V. and Nicol, M. and Carlson, S. and Häusermann, D. and Mailhiot, C.}},
  issn         = {{0031-9007}},
  language     = {{eng}},
  month        = {{12}},
  number       = {{26 I}},
  pages        = {{5527--5530}},
  publisher    = {{American Physical Society}},
  series       = {{Physical Review Letters}},
  title        = {{Crystal structure of carbon dioxide at high pressure : "Superhard" polymeric carbon dioxide}},
  volume       = {{83}},
  year         = {{1999}},
}