Materials Data on Nb4N3 by Materials Project

Nb4N3 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one Nb4N3 sheet oriented in the (0, 0, 1) direction. Nb+2.25+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are two shorter (2.15 Å) and two longer (2.44 Å) Nb–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to four equivalent Nb+2.25+ atoms. In the second N3- site, N3- is bonded in a body-centered cubic geometry to eight equivalent Nb+2.25+ atoms.