DOI: 10.17188/1301572
title: Materials Data on Li3Mg3Ti6O16 by Materials Project

description: Li3Mg3Ti6O16 is Spinel-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four MgO4 tetrahedra, and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.13–2.16 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are two shorter (2.01 Å) and two longer (2.02 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five MgO4 tetrahedra, and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.13–2.16 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There is three shorter (1.98 Å) and one longer (1.99 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There is two shorter (1.98 Å) and two longer (2.00 Å) Mg–O bond length. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There is two shorter (1.98 Å) and two longer (2.00 Å) Mg–O bond length. There are six inequivalent Ti+3.83+ sites. In the first Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five MgO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.08 Å. In the second Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five MgO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.87–2.11 Å. In the third Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four MgO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the fourth Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four MgO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. In the fifth Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four MgO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.06 Å. In the sixth Ti+3.83+ site, Ti+3.83+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five MgO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.07 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Mg2+, and two Ti+3.83+ atoms to form distorted OLiMgTi2 trigonal pyramids that share corners with nine OLiTi3 trigonal pyramids and edges with three OMgTi3 trigonal pyramids. In the second O2- site, O2- is bonded to one Mg2+ and three Ti+3.83+ atoms to form distorted OMgTi3 trigonal pyramids that share corners with eight OLiTi3 trigonal pyramids and edges with two OLiMgTi2 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, one Mg2+, and two Ti+3.83+ atoms to form distorted OLiMgTi2 trigonal pyramids that share corners with nine OLiTi3 trigonal pyramids and edges with three OLiMgTi2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+ and two Ti+3.83+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with eleven OMgTi3 trigonal pyramids and edges with two OLiMgTi2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Mg2+, and two Ti+3.83+ atoms to form distorted OLiMgTi2 trigonal pyramids that share corners with seven OLiMgTi2 trigonal pyramids and edges with two OMgTi3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+, one Mg2+, and two Ti+3.83+ atoms to form distorted OLiMgTi2 trigonal pyramids that share corners with eight OLiMgTi2 trigonal pyramids and edges with two OLi2Ti2 trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti+3.83+ atoms. In the eighth O2- site, O2- is bonded to two Li1+ and two Ti+3.83+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with ten OMgTi3 trigonal pyramids and edges with two OLi2Ti2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mg2+, and two Ti+3.83+ atoms. In the tenth O2- site, O2- is bonded to one Mg2+ and three Ti+3.83+ atoms to form a mixture of distorted corner and edge-sharing OMgTi3 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Li1+, one Mg2+, and two Ti+3.83+ atoms to form a mixture of distorted corner and edge-sharing OLiMgTi2 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mg2+, and two Ti+3.83+ atoms. In the thirteenth O2- site, O2- is bonded to one Li1+, one Mg2+, and two Ti+3.83+ atoms to form distorted OLiMgTi2 trigonal pyramids that share corners with seven OMgTi3 trigonal pyramids and edges with three OLiMgTi2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ti+3.83+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Ti+3.83+ atoms to form distorted corner-sharing OLiTi3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mg2+, and two Ti+3.83+ atoms.