Materials Data on Li5MgTi12O24 by Materials Project

Abstract

Li5MgTi12O24 is Spinel-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are five 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 (2.02 Å) and one longer (2.07 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 twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. All Li–O bond lengths are 2.02 Å. 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 59–61°. There are three shorter (2.04 Å) and one longer (2.05 Å) Li–O bond lengths. In the fourth 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 (2.11 Å) Li–O bond lengths. In the fifth 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 57–61°. There are one shorter (1.99 Å) and three longer (2.02 Å) Li–O bond lengths. 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 six inequivalent Ti+3.42+ sites. In the first Ti+3.42+ site, Ti+3.42+ 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 one shorter (2.01 Å) and five longer (2.02 Å) Ti–O bond lengths. In the second Ti+3.42+ site, Ti+3.42+ 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 third Ti+3.42+ site, Ti+3.42+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. All Ti–O bond lengths are 2.01 Å. In the fourth Ti+3.42+ site, Ti+3.42+ 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 (2.01 Å) and three longer (2.05 Å) Ti–O bond lengths. In the fifth Ti+3.42+ site, Ti+3.42+ 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 1.97–2.14 Å. In the sixth Ti+3.42+ site, Ti+3.42+ 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. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Ti+3.42+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.42+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three Ti+3.42+ 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+, one Mg2+, and two equivalent Ti+3.42+ atoms to form distorted OLiMgTi2 trigonal pyramids that share corners with four equivalent OLiTi3 tetrahedra, corners with two equivalent OLiMgTi2 trigonal pyramids, and edges with three OLiMgTi2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+ and three Ti+3.42+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.42+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ti+3.42+ atoms. In the eighth O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.42+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with six equivalent OLiTi3 tetrahedra, corners with three equivalent OLiTi3 trigonal pyramids, and edges with three equivalent OLiMgTi2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.42+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ti+3.42+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+ and three equivalent Ti+3.42+ atoms to form corner-sharing OLiTi3 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Ti+3.42+ atoms.