Partially collapsed cristobalite structure in the non molecular phase V in CO2

Non molecular CO2 has been an important subject of study in high pressure physics and chemistry for the past decade opening up a unique area of carbon chemistry. The phase diagram of CO2 includes several non molecular phases above 30 GPa. Among these, the first discovered was CO2-V which appeared si...

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Published inProceedings of the National Academy of Sciences - PNAS Vol. 109; no. 14; pp. 5176 - 5179
Main Authors Santoro, Mario, Gorelli, Federico A, Bini, Roberto, Haines, Julien, Cambon, Olivier, Levelut, Claire, Montoya, Javier A, Scandolo, Sandro
Format Journal Article
LanguageEnglish
Published United States National Academy of Sciences 03.04.2012
National Acad Sciences
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Online AccessGet full text
ISSN0027-8424
1091-6490
1091-6490
DOI10.1073/pnas.1118791109

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Abstract Non molecular CO2 has been an important subject of study in high pressure physics and chemistry for the past decade opening up a unique area of carbon chemistry. The phase diagram of CO2 includes several non molecular phases above 30 GPa. Among these, the first discovered was CO2-V which appeared silica-like. Theoretical studies suggested that the structure of CO2-V is related to that of β-cristobalite with tetrahedral carbon coordination similar to silicon in SiO2, but reported experimental structural studies have been controversial. We have investigated CO2-V obtained from molecular CO2 at 40–50 GPa and T > 1500 K using synchrotron X-ray diffraction, optical spectroscopy, and computer simulations. The structure refined by the Rietveld method is a partially collapsed variant of SiO2 β-cristobalite, space group Formula , in which the CO4 tetrahedra are tilted by 38.4° about the c-axis. The existence of CO4 tetrahedra (average O-C-O angle of 109.5°) is thus confirmed. The results add to the knowledge of carbon chemistry with mineral phases similar to SiO2 and potential implications for Earth and planetary interiors.
AbstractList Non molecular CO(2) has been an important subject of study in high pressure physics and chemistry for the past decade opening up a unique area of carbon chemistry. The phase diagram of CO(2) includes several non molecular phases above 30 GPa. Among these, the first discovered was CO(2)-V which appeared silica-like. Theoretical studies suggested that the structure of CO(2)-V is related to that of β-cristobalite with tetrahedral carbon coordination similar to silicon in SiO(2), but reported experimental structural studies have been controversial. We have investigated CO(2)-V obtained from molecular CO(2) at 40-50 GPa and T > 1500 K using synchrotron X-ray diffraction, optical spectroscopy, and computer simulations. The structure refined by the Rietveld method is a partially collapsed variant of SiO(2) β-cristobalite, space group I42d, in which the CO(4) tetrahedra are tilted by 38.4° about the c-axis. The existence of CO(4) tetrahedra (average O-C-O angle of 109.5°) is thus confirmed. The results add to the knowledge of carbon chemistry with mineral phases similar to SiO(2) and potential implications for Earth and planetary interiors.
Non molecular CO(2) has been an important subject of study in high pressure physics and chemistry for the past decade opening up a unique area of carbon chemistry. The phase diagram of CO(2) includes several non molecular phases above 30 GPa. Among these, the first discovered was CO(2)-V which appeared silica-like. Theoretical studies suggested that the structure of CO(2)-V is related to that of β-cristobalite with tetrahedral carbon coordination similar to silicon in SiO(2), but reported experimental structural studies have been controversial. We have investigated CO(2)-V obtained from molecular CO(2) at 40-50 GPa and T > 1500 K using synchrotron X-ray diffraction, optical spectroscopy, and computer simulations. The structure refined by the Rietveld method is a partially collapsed variant of SiO(2) β-cristobalite, space group I42d, in which the CO(4) tetrahedra are tilted by 38.4° about the c-axis. The existence of CO(4) tetrahedra (average O-C-O angle of 109.5°) is thus confirmed. The results add to the knowledge of carbon chemistry with mineral phases similar to SiO(2) and potential implications for Earth and planetary interiors.Non molecular CO(2) has been an important subject of study in high pressure physics and chemistry for the past decade opening up a unique area of carbon chemistry. The phase diagram of CO(2) includes several non molecular phases above 30 GPa. Among these, the first discovered was CO(2)-V which appeared silica-like. Theoretical studies suggested that the structure of CO(2)-V is related to that of β-cristobalite with tetrahedral carbon coordination similar to silicon in SiO(2), but reported experimental structural studies have been controversial. We have investigated CO(2)-V obtained from molecular CO(2) at 40-50 GPa and T > 1500 K using synchrotron X-ray diffraction, optical spectroscopy, and computer simulations. The structure refined by the Rietveld method is a partially collapsed variant of SiO(2) β-cristobalite, space group I42d, in which the CO(4) tetrahedra are tilted by 38.4° about the c-axis. The existence of CO(4) tetrahedra (average O-C-O angle of 109.5°) is thus confirmed. The results add to the knowledge of carbon chemistry with mineral phases similar to SiO(2) and potential implications for Earth and planetary interiors.
Non molecular CO 2 has been an important subject of study in high pressure physics and chemistry for the past decade opening up a unique area of carbon chemistry. The phase diagram of CO 2 includes several non molecular phases above 30 GPa. Among these, the first discovered was CO 2 -V which appeared silica-like. Theoretical studies suggested that the structure of CO 2 -V is related to that of β-cristobalite with tetrahedral carbon coordination similar to silicon in SiO 2 , but reported experimental structural studies have been controversial. We have investigated CO 2 -V obtained from molecular CO 2 at 40–50 GPa and T > 1500 K using synchrotron X-ray diffraction, optical spectroscopy, and computer simulations. The structure refined by the Rietveld method is a partially collapsed variant of SiO 2 β-cristobalite, space group , in which the CO 4 tetrahedra are tilted by 38.4° about the c -axis. The existence of CO 4 tetrahedra (average O-C-O angle of 109.5°) is thus confirmed. The results add to the knowledge of carbon chemistry with mineral phases similar to SiO 2 and potential implications for Earth and planetary interiors.
Non molecular CO 2 has been an important subject of study in high pressure physics and chemistry for the past decade opening up a unique area of carbon chemistry. The phase diagram of CO 2 includes several non molecular phases above 30 GPa. Among these, the first discovered was CO 2 -V which appeared silica-like. Theoretical studies suggested that the structure of CO 2 -V is related to that of β-cristobalite with tetrahedral carbon coordination similar to silicon in SiO 2 , but reported experimental structural studies have been controversial. We have investigated CO 2 -V obtained from molecular CO 2 at 40–50 GPa and T > 1500 K using synchrotron X-ray diffraction, optical spectroscopy, and computer simulations. The structure refined by the Rietveld method is a partially collapsed variant of SiO 2 β-cristobalite, space group , in which the CO 4 tetrahedra are tilted by 38.4° about the c -axis. The existence of CO 4 tetrahedra (average O-C-O angle of 109.5°) is thus confirmed. The results add to the knowledge of carbon chemistry with mineral phases similar to SiO 2 and potential implications for Earth and planetary interiors.
Non molecular CO2 has been an important subject of study in high pressure physics and chemistry for the past decade opening up a unique area of carbon chemistry. The phase diagram of CO2 includes several non molecular phases above 30 GPa. Among these, the first discovered was CO2-V which appeared silica-like. Theoretical studies suggested that the structure of CO2-V is related to that of β-cristobalite with tetrahedral carbon coordination similar to silicon in SiO2, but reported experimental structural studies have been controversial. We have investigated CO2-V obtained from molecular CO2 at 40–50 GPa and T > 1500 K using synchrotron X-ray diffraction, optical spectroscopy, and computer simulations. The structure refined by the Rietveld method is a partially collapsed variant of SiO2 β-cristobalite, space group Formula , in which the CO4 tetrahedra are tilted by 38.4° about the c-axis. The existence of CO4 tetrahedra (average O-C-O angle of 109.5°) is thus confirmed. The results add to the knowledge of carbon chemistry with mineral phases similar to SiO2 and potential implications for Earth and planetary interiors.
Non molecular CO2 has been an important subject of study in high pressure physics and chemistry for the past decade opening up a unique area of carbon chemistry. The phase diagram of CO2 includes several non molecular phases above 30 GPa. Among these, the first discovered was CO2-V which appeared silica-like. Theoretical studies suggested that the structure of CO2-V is related to that of β-cristobalite with tetrahedral carbon coordination similar to silicon in SiO2, but reported experimental structural studies have been controversial. We have investigated CO2-V obtained from molecular CO2 at 40-50 GPa and T > 1500 K using synchrotron X-ray diffraction, optical spectroscopy, and computer simulations. The structure refined by the Rietveld method is a partially collapsed variant of SiO2 β-cristobalite, space group I42d , in which the CO4 tetrahedra are tilted by 38.4° about the c-axis. The existence of CO4 tetrahedra (average O-C-O angle of 109.5°) is thus confirmed. The results add to the knowledge of carbon chemistry with mineral phases similar to SiO2 and potential implications for Earth and planetary interiors.
Non molecular CO2 has been an important subject of study in high pressure physics and chemistry for the past decade opening up a unique area of carbon chemistry. The phase diagram of CO2 includes several non molecular phases above 30 GPa. Among these, the first discovered was CO2-V which appeared silica-like. Theoretical studies suggested that the structure of CO2-V is related to that of β-cristobalite with tetrahedral carbon coordination similar to silicon in SiO2, but reported experimental structural studies have been controversial. We have investigated CO2-V obtained from molecular CO2 at 40–50 GPa and T > 1500 K using synchrotron X-ray diffraction, optical spectroscopy, and computer simulations. The structure refined by the Rietveld method is a partially collapsed variant of SiO2 β-cristobalite, space group Formula , in which the CO4 tetrahedra are tilted by 38.4° about the c-axis. The existence of CO4 tetrahedra (average O-C-O angle of 109.5°) is thus confirmed. The results add to the knowledge of carbon chemistry with mineral phases similar to SiO2 and potential implications for Earth and planetary interiors.
Author Haines, Julien
Gorelli, Federico A
Levelut, Claire
Santoro, Mario
Scandolo, Sandro
Bini, Roberto
Montoya, Javier A
Cambon, Olivier
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Author contributions: M.S., F.A.G., and J.H. designed research; M.S., F.A.G., R.B., J.H., O.C., C.L., J.A.M., and S.S. performed research; M.S., R.B., J.H., J.A.M., and S.S. analyzed data; and M.S. and J.H. wrote the paper.
Edited by Russell J. Hemley, Carnegie Institution of Washington, Washington, DC, and approved January 24, 2012 (received for review November 16, 2011)
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Snippet Non molecular CO2 has been an important subject of study in high pressure physics and chemistry for the past decade opening up a unique area of carbon...
Non molecular CO 2 has been an important subject of study in high pressure physics and chemistry for the past decade opening up a unique area of carbon...
Non molecular CO(2) has been an important subject of study in high pressure physics and chemistry for the past decade opening up a unique area of carbon...
Non molecular CO 2 has been an important subject of study in high pressure physics and chemistry for the past decade opening up a unique area of carbon...
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SubjectTerms carbon
carbon dioxide
Chemical Sciences
chemistry
computer simulation
Material chemistry
Physical Sciences
physics
silicon
X-ray diffraction
Title Partially collapsed cristobalite structure in the non molecular phase V in CO2
URI http://www.pnas.org/content/109/14/5176.abstract
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