Materials Data on Li8SeN2 by Materials Project

Abstract

Li8N2Se crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to two equivalent N3- and one Se2- atom. Both Li–N bond lengths are 2.13 Å. The Li–Se bond length is 2.63 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two equivalent N3- and two equivalent Se2- atoms. There are one shorter (2.12 Å) and one longer (2.21 Å) Li–N bond lengths. There are one shorter (2.76 Å) and one longer (2.86 Å) Li–Se bond lengths. In the third Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent N3- atoms. There are two shorter (2.06 Å) and one longer (2.07 Å) Li–N bond lengths. In the fourth Li1+ site, Li1+ is bonded in a bent 150 degrees geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.94 Å. N3- is bonded in a 9-coordinate geometry to nine Li1+ atoms. Se2- is bonded in a 12-coordinate geometry to nine Li1+ atoms.