Materials Data on Li2TiFe3O8 by Materials Project

Abstract

Li2TiFe3O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent TiO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are three shorter (2.00 Å) and one longer (2.01 Å) Li–O bond lengths. Ti is bonded to six equivalent O atoms to form TiO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent FeO6 octahedra. All Ti–O bond lengths are 1.99 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent FeO6 octahedra. There are two shorter (2.02 Å) and four longer (2.04 Å) Fe–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to one Li and three equivalent Fe atoms to form distorted OLiFe3 trigonal pyramids that share corners with twelve OLiFe3 trigonal pyramids and edges with three equivalent OLiTiFe2 trigonal pyramids. In the second O site, O is bonded to one Li, one Ti, and two equivalent Fe atoms to form a mixture of distorted corner and edge-sharing OLiTiFe2 trigonal pyramids.