Abstract
In the present work we calculate x-ray powder-diffraction patterns and structure factors for electron diffraction of seven structures of hypothetical crystalline ${\mathrm{C}}_{3}{\mathrm{N}}_{4}.$ Applying the same computational method, we calculate the x-ray powder-diffraction patterns of $\ensuremath{\beta}\ensuremath{-}{\mathrm{Si}}_{3}{\mathrm{N}}_{4}$ and $\ensuremath{\alpha}\ensuremath{-}{\mathrm{Si}}_{3}{\mathrm{N}}_{4}$ that match the experimental ones taken from the Joint Committee on Powder Diffraction Standards cards indicating very well the reliability of our computational programs. The discrepancy between calculated diffraction intensities and the experimental ones from synthesized C-N compounds indicates that all the claims regarding successful synthesis of crystalline $\ensuremath{\beta}\ensuremath{-}{\mathrm{C}}_{3}{\mathrm{N}}_{4},$ $\ensuremath{\alpha}\ensuremath{-}{\mathrm{C}}_{3}{\mathrm{N}}_{4},$ and defect zinc blende ${\mathrm{C}}_{3}{\mathrm{N}}_{4}$ are not convincing, at least from the point of view of phase identification by the diffraction method. All the calculated patterns can be used as standard reference patterns in the future synthesis of ${\mathrm{C}}_{3}{\mathrm{N}}_{4}.$
Published Version
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