Li9S3N crystallizes in the cubic Pm-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one N(1) and three equivalent S(1) atoms. In the second Li site, Li(2) is bonded to six equivalent S(1) atoms to form distorted corner-sharing LiS6 octahedra. The corner-sharing octahedra are not tilted. N(1) is bonded in a body-centered cubic geometry to eight equivalent Li(1) atoms. S(1) is bonded in a distorted q6 geometry to two equivalent Li(2) and eight equivalent Li(1) atoms.
Li9S3N crystallizes in the cubic Pm-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one N(1) and three equivalent S(1) atoms. The Li(1)-N(1) bond length is 2.05 Å. All Li(1)-S(1) bond lengths are 2.48 Å. In the second Li site, Li(2) is bonded to six equivalent S(1) atoms to form distorted corner-sharing LiS6 octahedra. The corner-sharing octahedra are not tilted. All Li(2)-S(1) bond lengths are 2.73 Å. N(1) is bonded in a body-centered cubic geometry to eight equivalent Li(1) atoms. S(1) is bonded in a distorted q6 geometry to two equivalent Li(2) and eight equivalent Li(1) atoms.