4 years ago

Ternary Inorganic Compounds Containing Carbon, Nitrogen, and Oxygen at High Pressures

Ternary Inorganic Compounds Containing Carbon, Nitrogen, and Oxygen at High Pressures
Brad A. Steele, Ivan I. Oleynik
Novel ternary CxNyOz compounds are discovered in first-principles variable-composition evolutionary structure prediction calculations at ambient and high pressure conditions. The full ternary phase diagram is constructed in the range of pressures from 0 to 100 GPa. The search finds the C2N2O crystal containing an extended covalent network of C, N, and O atoms, and other novel metastable (CO)x(N)y crystalline compounds. Predicted new compounds are characterized by their Raman spectra and equations of state.

Publisher URL: http://dx.doi.org/10.1021/acs.inorgchem.7b02102

DOI: 10.1021/acs.inorgchem.7b02102

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