Abstract
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 P2 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.
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CITATION STYLE
Marqués, M., Morales-García, A., Menéndez, J. M., Baonza, V. G., & Recio, J. M. (2015). A novel crystalline SiCO compound. Physical Chemistry Chemical Physics, 17(38), 25055–25060. https://doi.org/10.1039/c5cp03673a
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