Materials Data on Li2Ti3SnO8 by Materials Project

Abstract

Li2Ti3SnO8 is Spinel-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 SnO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are three shorter (2.00 Å) and one longer (2.11 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.83 Å) and three longer (1.97 Å) Li–O bond length. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ti–O bond distances ranging from 2.01–2.05 Å. Sn2+ is bonded to six O2- atoms to form SnO6 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 53°. There are three shorter (2.12 Å) and three longer (2.20 Å) Sn–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 Ti4+, and one Sn2+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Sn2+ atom to form distorted OLiTi2Sn tetrahedra that share corners with four OLiTi2Sn tetrahedra, a cornercorner with one OLiTi3 trigonal pyramid, edges with two equivalent OLiTi2Sn tetrahedra, and an edgeedge with one OLiTi3 trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+ and three equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent Ti4+ atoms to form distorted OLiTi3 tetrahedra that share corners with six equivalent OLiTi2Sn tetrahedra and corners with three equivalent OLiTi3 trigonal pyramids.