Subnitride chemistry: A first-principles study of the NaBa3N, Na5Ba3N, and Na16Ba6N phases

First-principles DFT calculations show that in the subnitride Na16Ba6N phase the electron charge on nitrogen (nitride) is twice as compared to the subnitride NanBa3N phases (n=1,n=5) due to the isolation of the [NBa6] octahedra in Na16Ba6N as compared to the tubular infinite 1∞[NBa6/2] strands in NanBa3N (n=1,n=5).