Bulk modulus and structural changes of carbon nitride C2N2(CH2) under pressure: The strength of C–N single bond

The experimental bulk modulus, B0, of C2N2(CH2) is determined to be 258 ± 3.4 GPa from the analysis of high-pressure (up to 30 GPa) X-ray diffraction patterns obtained using synchrotron radiation. This bulk modulus is 40% lower than that of diamond. At the level of a combined analysis of lattice constants determined experimentally and atomic positions obtained theoretically for the compression behavior of C2N2(CH2), the strength of the C–N single bond is determined to be the same as the C–C single bond in diamond. In other words, the tetrahedral frame of C2N2(CH2) which consists of CN3Cb, where Cb is a bridging carbon, is as hard as diamond. To account for the differing bulk moduli, we infer that the lower bulk modulus in C2N2(CH2) is due to the rotational freedom in the crystal at high pressures.