Materials Data on Li2WS4 by Materials Project
Li2WS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with four equivalent LiS6 octahedra, corners with two equivalent WS4 tetrahedra, edges with four LiS6 octahedra, and edges with two equivalent WS4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Li–S bond distances ranging from 2.65–2.75 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with eight LiS6 octahedra, corners with four equivalent WS4 tetrahedra, edges with two equivalent LiS6 octahedra, and an edgeedge with one WS4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Li–S bond distances ranging from 2.61–2.81 Å. W6+ is bonded to four S2- atoms to form WS4 tetrahedra that share corners with six LiS6 octahedra and edges with three LiS6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of W–S bond distances ranging from 2.20–2.22 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one W6+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one W6+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one W6+ atom.