Materials Data on Li2Ti3(GaO4)3 by Materials Project

Abstract

Li2Ti3(GaO4)3 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent GaO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with four TiO6 octahedra. There are two shorter (2.13 Å) and four longer (2.17 Å) Li–O bond lengths. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with four equivalent GaO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent TiO6 octahedra. There are two shorter (1.99 Å) and four longer (2.20 Å) Li–O bond lengths. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with four equivalent GaO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent TiO6 octahedra. There are two shorter (2.02 Å) and four longer (2.21 Å) Li–O bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four equivalent GaO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent GaO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.07 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three equivalent GaO4 tetrahedra, an edgeedge with one GaO6 octahedra, edges with two TiO6 octahedra, and edges with three LiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with two equivalent GaO6 octahedra, corners with five LiO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Ga–O bond distances ranging from 1.86–1.89 Å. In the second Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with four equivalent GaO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four TiO6 octahedra. All Ga–O bond lengths are 2.01 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to two Li, one Ti, and one Ga atom. In the second O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Ti, and two Ga atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two equivalent Ti atoms. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two equivalent Ti atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to two Ti and one Ga atom. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Ti, and two Ga atoms. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Ti, and one Ga atom.