Body-centered tetragonal B2N2: a novel sp3 bonding boron nitride polymorph.

A novel polymorph of boron nitride (BN) with a body-centered tetragonal structure (bct-BN) has been predicted using first-principles calculations. The structural, vibrational, and mechanical calculations indicated that bct-BN is mechanically stable at zero pressure. When pressure is above 6 GPa, bct-BN becomes energetically more stable than h-BN. The bct-BN appears to be an intermediate phase between h-BN and w-BN due to a low energy barrier from h-BN to w-BN via bct-BN. Our results also indicated that the structure of unknown E-BN phase might be bct-BN.