Materials Data on Li6Sb3S by Materials Project
Li6Sb3S crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three Sb+1.33- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.75–3.13 Å. The Li–S bond length is 2.32 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three Sb+1.33- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.94–3.00 Å. The Li–S bond length is 2.39 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two Sb+1.33- and one S2- atom. There are one shorter (2.80 Å) and one longer (2.92 Å) Li–Sb bond lengths. The Li–S bond length is 2.32 Å. There are two inequivalent Sb+1.33- sites. In the first Sb+1.33- site, Sb+1.33- is bonded to six Li1+ atoms to form distorted SbLi6 octahedra that share corners with six equivalent SLi6 octahedra. The corner-sharing octahedra tilt angles range from 26–58°. In the second Sb+1.33- site, Sb+1.33- is bonded in a 5-coordinate geometry to five Li1+ atoms. S2- is bonded to six Li1+ atoms to form SLi6 octahedra that share corners with six equivalent SbLi6 octahedra. The corner-sharing octahedra tilt angles range from 26–58°.