Li2TiFe3O8 is Spinel-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), one O(6), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, and corners with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(5), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with two equivalent Fe(6)O6 octahedra, and corners with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. Ti(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form TiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, and  an edgeedge with one Fe(6)O6 octahedra. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(5)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. In the third Fe site, Fe(3) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(5)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. In the fifth Fe site, Fe(5) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. In the sixth Fe site, Fe(6) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(2), one Fe(4), and one Fe(6) atom. In the second O site, O(2) is bonded to one Li(2), one Fe(1), one Fe(3), and one Fe(5) atom to form distorted OLiFe3 trigonal pyramids that share  a cornercorner with one O(3)LiTiFe2 trigonal pyramid,  a cornercorner with one O(5)LiTiFe2 trigonal pyramid, corners with two equivalent O(4)LiTiFe2 trigonal pyramids, corners with two equivalent O(6)LiTiFe2 trigonal pyramids, corners with three equivalent O(2)LiFe3 trigonal pyramids,  an edgeedge with one O(4)LiTiFe2 trigonal pyramid, and  an edgeedge with one O(6)LiTiFe2 trigonal pyramid. In the third O site, O(3) is bonded to one Li(2), one Ti(1), one Fe(4), and one Fe(6) atom to form distorted OLiTiFe2 trigonal pyramids that share  a cornercorner with one O(2)LiFe3 trigonal pyramid,  a cornercorner with one O(4)LiTiFe2 trigonal pyramid,  a cornercorner with one O(6)LiTiFe2 trigonal pyramid, corners with two equivalent O(3)LiTiFe2 trigonal pyramids, corners with two equivalent O(5)LiTiFe2 trigonal pyramids, and  an edgeedge with one O(5)LiTiFe2 trigonal pyramid. In the fourth O site, O(4) is bonded to one Li(1), one Ti(1), one Fe(1), and one Fe(5) atom to form distorted OLiTiFe2 trigonal pyramids that share  a cornercorner with one O(3)LiTiFe2 trigonal pyramid,  a cornercorner with one O(5)LiTiFe2 trigonal pyramid, corners with two equivalent O(2)LiFe3 trigonal pyramids, corners with two equivalent O(4)LiTiFe2 trigonal pyramids, corners with two equivalent O(6)LiTiFe2 trigonal pyramids,  an edgeedge with one O(2)LiFe3 trigonal pyramid, and  an edgeedge with one O(6)LiTiFe2 trigonal pyramid. In the fifth O site, O(5) is bonded to one Li(2), one Ti(1), one Fe(2), and one Fe(4) atom to form distorted OLiTiFe2 trigonal pyramids that share  a cornercorner with one O(2)LiFe3 trigonal pyramid,  a cornercorner with one O(4)LiTiFe2 trigonal pyramid,  a cornercorner with one O(6)LiTiFe2 trigonal pyramid, corners with two equivalent O(3)LiTiFe2 trigonal pyramids, corners with two equivalent O(5)LiTiFe2 trigonal pyramids, and  an edgeedge with one O(3)LiTiFe2 trigonal pyramid. In the sixth O site, O(6) is bonded to one Li(1), one Ti(1), one Fe(3), and one Fe(5) atom to form distorted OLiTiFe2 trigonal pyramids that share  a cornercorner with one O(3)LiTiFe2 trigonal pyramid,  a cornercorner with one O(5)LiTiFe2 trigonal pyramid, corners with two equivalent O(2)LiFe3 trigonal pyramids, corners with two equivalent O(4)LiTiFe2 trigonal pyramids, corners with two equivalent O(6)LiTiFe2 trigonal pyramids,  an edgeedge with one O(2)LiFe3 trigonal pyramid, and  an edgeedge with one O(4)LiTiFe2 trigonal pyramid. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), one Fe(2), and one Fe(6) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), one Fe(1), and one Fe(3) atom.
Li2TiFe3O8 is Spinel-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), one O(6), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, and corners with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. The Li(1)-O(1) bond length is 2.03 Å. The Li(1)-O(4) bond length is 1.99 Å. The Li(1)-O(6) bond length is 2.02 Å. The Li(1)-O(8) bond length is 2.03 Å. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(5), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with two equivalent Fe(6)O6 octahedra, and corners with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. The Li(2)-O(2) bond length is 2.03 Å. The Li(2)-O(3) bond length is 1.98 Å. The Li(2)-O(5) bond length is 2.01 Å. The Li(2)-O(7) bond length is 2.06 Å. Ti(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form TiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, and  an edgeedge with one Fe(6)O6 octahedra. The Ti(1)-O(3) bond length is 1.96 Å. The Ti(1)-O(4) bond length is 1.97 Å. The Ti(1)-O(5) bond length is 1.92 Å. The Ti(1)-O(6) bond length is 2.11 Å. The Ti(1)-O(7) bond length is 2.11 Å. The Ti(1)-O(8) bond length is 1.91 Å. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(5)O6 octahedra. Both Fe(1)-O(2) bond lengths are 2.03 Å. Both Fe(1)-O(4) bond lengths are 2.06 Å. Both Fe(1)-O(8) bond lengths are 2.04 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. Both Fe(2)-O(1) bond lengths are 2.02 Å. Both Fe(2)-O(5) bond lengths are 2.04 Å. Both Fe(2)-O(7) bond lengths are 2.08 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(5)O6 octahedra. Both Fe(3)-O(2) bond lengths are 1.94 Å. Both Fe(3)-O(6) bond lengths are 1.91 Å. Both Fe(3)-O(8) bond lengths are 2.11 Å. In the fourth Fe site, Fe(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. Both Fe(4)-O(1) bond lengths are 2.04 Å. Both Fe(4)-O(3) bond lengths are 2.03 Å. Both Fe(4)-O(5) bond lengths are 2.05 Å. In the fifth Fe site, Fe(5) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. Both Fe(5)-O(2) bond lengths are 2.04 Å. Both Fe(5)-O(4) bond lengths are 2.03 Å. Both Fe(5)-O(6) bond lengths are 2.07 Å. In the sixth Fe site, Fe(6) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. Both Fe(6)-O(1) bond lengths are 1.95 Å. Both Fe(6)-O(3) bond lengths are 2.09 Å. Both Fe(6)-O(7) bond lengths are 1.93 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(2), one Fe(4), and one Fe(6) atom. In the second O site, O(2) is bonded to one Li(2), one Fe(1), one Fe(3), and one Fe(5) atom to form distorted OLiFe3 trigonal pyramids that share  a cornercorner with one O(3)LiTiFe2 trigonal pyramid,  a cornercorner with one O(5)LiTiFe2 trigonal pyramid, corners with two equivalent O(4)LiTiFe2 trigonal pyramids, corners with two equivalent O(6)LiTiFe2 trigonal pyramids, corners with three equivalent O(2)LiFe3 trigonal pyramids,  an edgeedge with one O(4)LiTiFe2 trigonal pyramid, and  an edgeedge with one O(6)LiTiFe2 trigonal pyramid. In the third O site, O(3) is bonded to one Li(2), one Ti(1), one Fe(4), and one Fe(6) atom to form distorted OLiTiFe2 trigonal pyramids that share  a cornercorner with one O(2)LiFe3 trigonal pyramid,  a cornercorner with one O(4)LiTiFe2 trigonal pyramid,  a cornercorner with one O(6)LiTiFe2 trigonal pyramid, corners with two equivalent O(3)LiTiFe2 trigonal pyramids, corners with two equivalent O(5)LiTiFe2 trigonal pyramids, and  an edgeedge with one O(5)LiTiFe2 trigonal pyramid. In the fourth O site, O(4) is bonded to one Li(1), one Ti(1), one Fe(1), and one Fe(5) atom to form distorted OLiTiFe2 trigonal pyramids that share  a cornercorner with one O(3)LiTiFe2 trigonal pyramid,  a cornercorner with one O(5)LiTiFe2 trigonal pyramid, corners with two equivalent O(2)LiFe3 trigonal pyramids, corners with two equivalent O(4)LiTiFe2 trigonal pyramids, corners with two equivalent O(6)LiTiFe2 trigonal pyramids,  an edgeedge with one O(2)LiFe3 trigonal pyramid, and  an edgeedge with one O(6)LiTiFe2 trigonal pyramid. In the fifth O site, O(5) is bonded to one Li(2), one Ti(1), one Fe(2), and one Fe(4) atom to form distorted OLiTiFe2 trigonal pyramids that share  a cornercorner with one O(2)LiFe3 trigonal pyramid,  a cornercorner with one O(4)LiTiFe2 trigonal pyramid,  a cornercorner with one O(6)LiTiFe2 trigonal pyramid, corners with two equivalent O(3)LiTiFe2 trigonal pyramids, corners with two equivalent O(5)LiTiFe2 trigonal pyramids, and  an edgeedge with one O(3)LiTiFe2 trigonal pyramid. In the sixth O site, O(6) is bonded to one Li(1), one Ti(1), one Fe(3), and one Fe(5) atom to form distorted OLiTiFe2 trigonal pyramids that share  a cornercorner with one O(3)LiTiFe2 trigonal pyramid,  a cornercorner with one O(5)LiTiFe2 trigonal pyramid, corners with two equivalent O(2)LiFe3 trigonal pyramids, corners with two equivalent O(4)LiTiFe2 trigonal pyramids, corners with two equivalent O(6)LiTiFe2 trigonal pyramids,  an edgeedge with one O(2)LiFe3 trigonal pyramid, and  an edgeedge with one O(4)LiTiFe2 trigonal pyramid. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(1), one Fe(2), and one Fe(6) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(1), one Fe(1), and one Fe(3) atom.