Li2TiFe3O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra and corners with nine equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. Ti(1) is bonded to six equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent Fe(1)O6 octahedra. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Fe(1) atoms to form distorted OLiFe3 trigonal pyramids that share corners with three equivalent O(1)LiFe3 trigonal pyramids, corners with nine equivalent O(2)LiTiFe2 trigonal pyramids, and edges with three equivalent O(2)LiTiFe2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Ti(1), and two equivalent Fe(1) atoms to form distorted OLiTiFe2 trigonal pyramids that share corners with three equivalent O(1)LiFe3 trigonal pyramids, corners with nine equivalent O(2)LiTiFe2 trigonal pyramids,  an edgeedge with one O(1)LiFe3 trigonal pyramid, and edges with two equivalent O(2)LiTiFe2 trigonal pyramids.
Li2TiFe3O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra and corners with nine equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-60°. The Li(1)-O(1) bond length is 2.01 Å. All Li(1)-O(2) bond lengths are 2.01 Å. Ti(1) is bonded to six equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent Fe(1)O6 octahedra. All Ti(1)-O(2) bond lengths are 1.99 Å. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. Both Fe(1)-O(1) bond lengths are 2.01 Å. All Fe(1)-O(2) bond lengths are 2.04 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Fe(1) atoms to form distorted OLiFe3 trigonal pyramids that share corners with three equivalent O(1)LiFe3 trigonal pyramids, corners with nine equivalent O(2)LiTiFe2 trigonal pyramids, and edges with three equivalent O(2)LiTiFe2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Ti(1), and two equivalent Fe(1) atoms to form distorted OLiTiFe2 trigonal pyramids that share corners with three equivalent O(1)LiFe3 trigonal pyramids, corners with nine equivalent O(2)LiTiFe2 trigonal pyramids,  an edgeedge with one O(1)LiFe3 trigonal pyramid, and edges with two equivalent O(2)LiTiFe2 trigonal pyramids.