Materials Data on Li2TiS2O by Materials Project
Li2TiS2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five S2- and one O2- atom. There are a spread of Li–S bond distances ranging from 2.60–2.95 Å. The Li–O bond length is 2.07 Å. In the second Li1+ site, Li1+ is bonded to five S2- and one O2- atom to form LiS5O octahedra that share corners with two equivalent LiS5O octahedra, corners with three equivalent TiS2O2 tetrahedra, edges with three equivalent LiS5O octahedra, and edges with two equivalent TiS2O2 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Li–S bond distances ranging from 2.55–2.82 Å. The Li–O bond length is 2.69 Å. Ti4+ is bonded to two S2- and two equivalent O2- atoms to form TiS2O2 tetrahedra that share corners with three equivalent LiS5O octahedra, corners with two equivalent TiS2O2 tetrahedra, and edges with two equivalent LiS5O octahedra. The corner-sharing octahedra tilt angles range from 23–78°. Both Ti–S bond lengths are 2.23 Å. There is one shorter (1.86 Å) and one longer (1.87 Å) Ti–O bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Li1+ and one Ti4+ atom to form distorted SLi5Ti octahedra that share corners with five SLi5Ti octahedra, corners with three equivalent OLi2Ti2 trigonal pyramids, edges with eight SLi5Ti octahedra, and edges with two equivalent OLi2Ti2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 4–61°. In the second S2- site, S2- is bonded to five Li1+ and one Ti4+ atom to form distorted SLi5Ti octahedra that share corners with five SLi5Ti octahedra, corners with three equivalent OLi2Ti2 trigonal pyramids, edges with eight SLi5Ti octahedra, and edges with two equivalent OLi2Ti2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 5–61°. O2- is bonded to two Li1+ and two equivalent Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with six SLi5Ti octahedra, corners with two equivalent OLi2Ti2 trigonal pyramids, and edges with four SLi5Ti octahedra. The corner-sharing octahedra tilt angles range from 15–83°.