Materials Data on Li2Mg3Ti6O16 by Materials Project

Abstract

Li2Mg3Ti6O16 is beta indium sulfide-derived structured and crystallizes in the monoclinic P2_1 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 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 2.15–2.18 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are one shorter (1.99 Å) and three longer (2.02 Å) Li–O bond lengths. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Mg–O bond distances ranging from 1.97–1.99 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There is one shorter (1.98 Å) and three longer (1.99 Å) Mg–O bond length. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Mg–O bond distances ranging from 1.97–1.99 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five MgO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five MgO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.87–2.10 Å. In the third Ti4+ site, Ti4+ 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 1.87–2.08 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four MgO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.11 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four MgO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.09 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five MgO4 tetrahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Mg2+, and two Ti4+ atoms to form distorted OLiMgTi2 trigonal pyramids that share corners with eight OLiTi3 trigonal pyramids and edges with three OMgTi3 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, one Mg2+, and two Ti4+ atoms to form distorted OLiMgTi2 trigonal pyramids that share corners with eight OLiTi3 trigonal pyramids and edges with three OMgTi3 trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti4+ atoms. In the fourth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OLi2Ti2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded to one Mg2+ and three Ti4+ atoms to form distorted OMgTi3 trigonal pyramids that share corners with four OMgTi3 trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Li1+, one Mg2+, and two Ti4+ atoms to form distorted OLiMgTi2 trigonal pyramids that share corners with four OLiMgTi2 trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with eight OMgTi3 trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded to one Mg2+ and three Ti4+ atoms to form a mixture of distorted corner and edge-sharing OMgTi3 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded to one Li1+, one Mg2+, and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OLiMgTi2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted corner-sharing OLiTi3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two Ti4+ atoms.