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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
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
2016-10-30 04:47:04
@misc{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    = {ARRAY(0xa2b1e60)},
  series       = {Physical Review Letters},
  title        = {Crystal structure of carbon dioxide at high pressure : "Superhard" polymeric carbon dioxide},
  volume       = {83},
  year         = {1999},
}