Materials Data on Na2LiN by Materials Project
Na2LiN crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to four equivalent Na1+, four equivalent Li1+, and five equivalent N3- atoms. All Na–Na bond lengths are 2.74 Å. All Na–Li bond lengths are 2.39 Å. There are one shorter (2.51 Å) and four longer (2.89 Å) Na–N bond lengths. In the second Na1+ site, Na1+ is bonded to four equivalent Na1+ and four equivalent N3- atoms to form a mixture of distorted face and edge-sharing NaNa4N4 tetrahedra. All Na–N bond lengths are 2.72 Å. Li1+ is bonded in a distorted body-centered cubic geometry to four equivalent Na1+ and four equivalent N3- atoms. All Li–N bond lengths are 2.40 Å. N3- is bonded in a 9-coordinate geometry to nine Na1+ and four equivalent Li1+ atoms.