Salamat, AshkanDeifallah, MalekCabrera, Raul QuesadaCorà, FurioMcMillan, Paul F.2014-02-182013Salamat, Ashkan, Malek Deifallah, Raul Quesada Cabrera, Furio Corà, and Paul F. McMillan. 2013. “Identification of new pillared-layered carbon nitride materials at high pressure.” Scientific Reports 3 (1): 2122. doi:10.1038/srep02122. http://dx.doi.org/10.1038/srep02122.2045-2322http://nrs.harvard.edu/urn-3:HUL.InstRepos:11717557The compression of the layered carbon nitride C6N9H3·HCl was studied experimentally and with density functional theory (DFT) methods. This material has a polytriazine imide structure with Cl− ions contained within C12N12 voids in the layers. The data indicate the onset of layer buckling accompanied by movement of the Cl− ions out of the planes beginning above 10–20 GPa followed by an abrupt change in the diffraction pattern and c axis spacing associated with formation of a new interlayer bonded phase. The transition pressure is calculated to be 47 GPa for the ideal structures. The new material has mixed sp2–sp3 hybridization among the C and N atoms and it provides the first example of a pillared-layered carbon nitride material that combines the functional properties of the graphitic-like form with improved mechanical strength. Similar behavior is predicted to occur for Cl-free structures at lower pressures.en-USJournal Article2014-02-1810.1038/srep02122