Materials Data on Li2Ti3SbO8 by Materials Project
Li2Ti3SbO8 is Hausmannite-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SbO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–71°. There are three shorter (2.00 Å) and one longer (2.30 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.89 Å) and three longer (1.98 Å) Li–O bond length. Ti+3.67+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ti–O bond distances ranging from 1.97–2.06 Å. Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with six equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are three shorter (2.14 Å) and three longer (2.49 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti+3.67+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ti+3.67+, and one Sb3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Ti+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+ and three equivalent Ti+3.67+ atoms.