Figure 4
From: A novel class of oxynitrides stabilized by nitrogen dimer formation
(a) The lowest-energy configuration for SnO1.5N0.5 composition. We notice two N atoms that are bonded to each other and two other N that are not. (b) The atomic orbital projected DOS for the material. (c) The COHP of the N-N and Sn-N interactions. Sn-N interactions are shown for N atoms that participate in dimer formation and for those that do not. The filled antibonding orbitals are colored in green.
