DOI: 10.17188/1706939
title: Materials Data on Li3MgTi8O16 by Materials Project

description: Li3MgTi8O16 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are three shorter (2.03 Å) and one longer (2.09 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 MgO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are three shorter (2.00 Å) and one longer (2.10 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There is one shorter (1.97 Å) and three longer (2.01 Å) Li–O bond length. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent TiO4 tetrahedra, and edges with six TiO6 octahedra. There are three shorter (2.06 Å) and three longer (2.13 Å) Mg–O bond lengths. There are four inequivalent Ti+3.38+ sites. In the first Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.13 Å. In the second Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are three shorter (2.00 Å) and three longer (2.05 Å) Ti–O bond lengths. In the third Ti+3.38+ site, Ti+3.38+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There is three shorter (1.90 Å) and one longer (1.93 Å) Ti–O bond length. In the fourth Ti+3.38+ site, Ti+3.38+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.13 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Ti+3.38+ atoms to form a mixture of distorted corner and edge-sharing OLiTi3 tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ti+3.38+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.38+ atoms to form distorted corner-sharing OLiTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mg2+, and two equivalent Ti+3.38+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ti+3.38+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.38+ atoms to form corner-sharing OLiTi3 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Ti+3.38+ atoms. In the eighth O2- site, O2- is bonded to one Li1+ and three Ti+3.38+ atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids.