Materials Data on Li2Ti3SnO8 by Materials Project

Li2Ti3SnO8 is Hausmannite-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, and edges with six equivalent TiO6 octahedra. There are three shorter (2.22 Å) and three longer (2.36 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–72°. There are one shorter (2.05 Å) and three longer (2.16 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.15 Å. Sn2+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–76°. There are one shorter (2.14 Å) and three longer (2.23 Å) Sn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Ti4+ atoms. In the third O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Sn2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Sn trigonal pyramids. In the fourth O2- site, O2- is bonded to three equivalent Ti4+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing OTi3Sn trigonal pyramids.