Materials Data on Na3N by Materials Project

Abstract

Na3N is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight equivalent Na1+ and six equivalent N3- atoms. All Na–Na bond lengths are 2.73 Å. All Na–N bond lengths are 3.15 Å. In the second Na1+ site, Na1+ is bonded to four equivalent Na1+ and four equivalent N3- atoms to form a mixture of edge, corner, and face-sharing NaNa4N4 tetrahedra. All Na–N bond lengths are 2.73 Å. N3- is bonded in a body-centered cubic geometry to fourteen Na1+ atoms.