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. 2015 Oct 14;17(38):25055-60.
doi: 10.1039/c5cp03673a.

A novel crystalline SiCO compound

Miriam Marqués  1 , Angel Morales-García, José Manuel Menéndez, Valentín G Baonza, José Manuel Recio
Affiliations

A novel crystalline SiCO compound

Miriam Marqués et al. Phys Chem Chem Phys. .

Abstract

Ab initio evolutionary structural searches have been performed on SixCyO2(x+y) compounds. A novel structure, with SiC2O6 stoichiometry and the P21/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 CO3 units, linked to SiO6 octahedra, supporting previous experimental studies. The evolution of the carbon environment towards tetrahedral CO4 units, thus resembling the crystal chemistry of silicon, is predicted at higher pressures.

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