Materials Data on Li9Sb3S by Materials Project

Abstract

Li9Sb3S crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three Sb+2.33- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.78–3.02 Å. The Li–S bond length is 2.49 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five Sb+2.33- atoms. There are a spread of Li–Sb bond distances ranging from 2.78–3.29 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to three Sb+2.33- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.83–3.04 Å. The Li–S bond length is 2.70 Å. In the fourth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three Sb+2.33- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.94–3.14 Å. The Li–S bond length is 2.48 Å. In the fifth Li1+ site, Li1+ is bonded to three Sb+2.33- and one S2- atom to form a mixture of edge and corner-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.81–2.93 Å. The Li–S bond length is 2.48 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to two Sb+2.33- and one S2- atom. There are one shorter (2.77 Å) and one longer (3.01 Å) Li–Sb bond lengths. The Li–S bond length is 2.45 Å. In the seventh Li1+ site, Li1+ is bonded to three Sb+2.33- and one S2- atom to form a mixture of distorted edge and corner-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.73–3.03 Å. The Li–S bond length is 2.52 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to two Sb+2.33- and one S2- atom. There are one shorter (2.72 Å) and one longer (2.85 Å) Li–Sb bond lengths. The Li–S bond length is 2.36 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to two Sb+2.33- and one S2- atom. There are one shorter (2.73 Å) and one longer (2.80 Å) Li–Sb bond lengths. The Li–S bond length is 2.40 Å. There are three inequivalent Sb+2.33- sites. In the first Sb+2.33- site, Sb+2.33- is bonded in a 9-coordinate geometry to eight Li1+ atoms. In the second Sb+2.33- site, Sb+2.33- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the third Sb+2.33- site, Sb+2.33- is bonded in a 8-coordinate geometry to eight Li1+ atoms. S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms.