A novel crystalline SiCO compound

Ab initio evolutionary structural searches have been performed on Si x C y O 2( x + y ) compounds. A novel structure, with SiC 2 O 6 stoichiometry and the P 2 1 / c space group is calculated to be stable against decomposition within a wide pressure window from 7.2 to 41 GPa, and metastable under amb...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2015-10, Vol.17 (38), p.2555-256
Main Authors: Marqués, Miriam, Morales-García, Angel, Menéndez, José Manuel, Baonza, Valentín G, Recio, José Manuel
Format: Article
Language:English
Subjects:
Carbon
Crystal structure
Crystals
Evolution
Mathematical analysis
Physical chemistry
Silicon
Stoichiometry
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Summary:Ab initio evolutionary structural searches have been performed on Si x C y O 2( x + y ) compounds. A novel structure, with SiC 2 O 6 stoichiometry and the P 2 1 / c space group is calculated to be stable against decomposition within a wide pressure window from 7.2 to 41 GPa, and metastable under ambient conditions. It consists of CO 3 units, linked to SiO 6 octahedra, supporting previous experimental studies. The evolution of the carbon environment towards tetrahedral CO 4 units, thus resembling the crystal chemistry of silicon, is predicted at higher pressures. Ab initio evolutionary structural searches have been performed on Si x C y O 2( x + y ) compounds.
ISSN:1463-9076
1463-9084
DOI:10.1039/c5cp03673a