A novel crystalline SiCO compound
Literature Information
Miriam Marqués, Angel Morales-García, José Manuel Menéndez, Valentín G. Baonza, José Manuel Recio
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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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











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