Materials Data on Li2Ti2Fe3O10 by Materials Project

Abstract

Li2Ti2Fe3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to five O atoms to form distorted LiO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with three equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two FeO6 octahedra, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 6–76°. There are a spread of Li–O bond distances ranging from 2.01–2.34 Å. Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three equivalent LiO5 square pyramids, an edgeedge with one TiO6 octahedra, edges with four FeO6 octahedra, and edges with two equivalent LiO5 square pyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ti–O bond distances ranging from 1.82–2.17 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with two equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 13–17°. There are a spread of Fe–O bond distances ranging from 1.92–2.09 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent LiO5 square pyramids, edges with three equivalent TiO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedral tilt angles are 17°. There are a spread of Fe–O bond distances ranging from 1.97–2.25 Å. There are five inequivalent O sites. In the first O site, O is bonded to one Li, one Ti, and three Fe atoms to form OLiTiFe3 square pyramids that share a cornercorner with one OLiTiFe3 square pyramid, corners with two equivalent OLi2Ti2 tetrahedra, an edgeedge with one OLiTiFe3 square pyramid, an edgeedge with one OLi2Ti2 tetrahedra, and edges with three equivalent OLiTiFe2 trigonal pyramids. In the second O site, O is bonded to two equivalent Li and two equivalent Ti atoms to form distorted OLi2Ti2 tetrahedra that share corners with two equivalent OLiTiFe3 square pyramids, corners with two equivalent OLiTiFe2 trigonal pyramids, an edgeedge with one OLiTiFe3 square pyramid, edges with two equivalent OLi2Ti2 tetrahedra, and an edgeedge with one OLiTiFe2 trigonal pyramid. In the third O site, O is bonded in a rectangular see-saw-like geometry to one Ti and three Fe atoms. In the fourth O site, O is bonded to one Li, one Ti, and two Fe atoms to form distorted OLiTiFe2 trigonal pyramids that share corners with two equivalent OLi2Ti2 tetrahedra, a cornercorner with one OLiTiFe2 trigonal pyramid, edges with three equivalent OLiTiFe3 square pyramids, and an edgeedge with one OLi2Ti2 tetrahedra. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Li, one Ti, and one Fe atom.