Li3Ti2Fe3O10 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), two equivalent O(2), and two equivalent O(5) atoms to form distorted LiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-18°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-17°. Ti(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form TiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-17°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-17°. In the second Fe site, Fe(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(3) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-18°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Ti(1), one Fe(1), and two equivalent Fe(2) atoms to form OLiTiFe3 square pyramids that share  a cornercorner with one O(1)LiTiFe3 square pyramid, corners with two equivalent O(2)Li3Ti2 square pyramids, corners with three equivalent O(5)Li3TiFe square pyramids,  an edgeedge with one O(2)Li3Ti2 square pyramid,  an edgeedge with one O(5)Li3TiFe square pyramid,  an edgeedge with one O(1)LiTiFe3 square pyramid, and edges with three equivalent O(4)Li2TiFe2 square pyramids. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), and two equivalent Ti(1) atoms to form OLi3Ti2 square pyramids that share  a cornercorner with one O(2)Li3Ti2 square pyramid, corners with two equivalent O(4)Li2TiFe2 square pyramids, corners with two equivalent O(5)Li3TiFe square pyramids, corners with two equivalent O(1)LiTiFe3 square pyramids,  an edgeedge with one O(1)LiTiFe3 square pyramid, edges with two equivalent O(4)Li2TiFe2 square pyramids, edges with two equivalent O(2)Li3Ti2 square pyramids, and edges with three equivalent O(5)Li3TiFe square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Fe(1), and two equivalent Fe(2) atoms. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Ti(1), one Fe(1), and one Fe(2) atom to form OLi2TiFe2 square pyramids that share corners with two equivalent O(4)Li2TiFe2 square pyramids, corners with two equivalent O(2)Li3Ti2 square pyramids, corners with two equivalent O(5)Li3TiFe square pyramids, edges with two equivalent O(2)Li3Ti2 square pyramids, edges with two equivalent O(5)Li3TiFe square pyramids, and edges with three equivalent O(1)LiTiFe3 square pyramids. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Li(1), one Ti(1), and one Fe(2) atom to form distorted OLi3TiFe square pyramids that share  a cornercorner with one O(5)Li3TiFe square pyramid, corners with two equivalent O(4)Li2TiFe2 square pyramids, corners with two equivalent O(2)Li3Ti2 square pyramids, corners with three equivalent O(1)LiTiFe3 square pyramids,  an edgeedge with one O(5)Li3TiFe square pyramid,  an edgeedge with one O(1)LiTiFe3 square pyramid, edges with two equivalent O(4)Li2TiFe2 square pyramids, and edges with three equivalent O(2)Li3Ti2 square pyramids.
Li3Ti2Fe3O10 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), two equivalent O(2), and two equivalent O(5) atoms to form distorted LiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-18°. The Li(1)-O(1) bond length is 2.25 Å. The Li(1)-O(4) bond length is 2.10 Å. There is one shorter (2.13 Å) and one longer (2.17 Å) Li(1)-O(2) bond length. There is one shorter (2.09 Å) and one longer (2.51 Å) Li(1)-O(5) bond length. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-17°. Both Li(2)-O(2) bond lengths are 2.16 Å. Both Li(2)-O(4) bond lengths are 2.46 Å. Both Li(2)-O(5) bond lengths are 1.94 Å. Ti(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form TiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-17°. The Ti(1)-O(1) bond length is 2.09 Å. The Ti(1)-O(3) bond length is 2.10 Å. The Ti(1)-O(4) bond length is 2.07 Å. The Ti(1)-O(5) bond length is 1.86 Å. There is one shorter (1.89 Å) and one longer (1.98 Å) Ti(1)-O(2) bond length. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-17°. Both Fe(1)-O(1) bond lengths are 2.09 Å. Both Fe(1)-O(3) bond lengths are 2.06 Å. Both Fe(1)-O(4) bond lengths are 2.02 Å. In the second Fe site, Fe(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(3) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-18°. The Fe(2)-O(4) bond length is 1.98 Å. The Fe(2)-O(5) bond length is 2.04 Å. There is one shorter (2.09 Å) and one longer (2.17 Å) Fe(2)-O(1) bond length. There is one shorter (2.02 Å) and one longer (2.05 Å) Fe(2)-O(3) bond length. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Ti(1), one Fe(1), and two equivalent Fe(2) atoms to form OLiTiFe3 square pyramids that share  a cornercorner with one O(1)LiTiFe3 square pyramid, corners with two equivalent O(2)Li3Ti2 square pyramids, corners with three equivalent O(5)Li3TiFe square pyramids,  an edgeedge with one O(2)Li3Ti2 square pyramid,  an edgeedge with one O(5)Li3TiFe square pyramid,  an edgeedge with one O(1)LiTiFe3 square pyramid, and edges with three equivalent O(4)Li2TiFe2 square pyramids. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), and two equivalent Ti(1) atoms to form OLi3Ti2 square pyramids that share  a cornercorner with one O(2)Li3Ti2 square pyramid, corners with two equivalent O(4)Li2TiFe2 square pyramids, corners with two equivalent O(5)Li3TiFe square pyramids, corners with two equivalent O(1)LiTiFe3 square pyramids,  an edgeedge with one O(1)LiTiFe3 square pyramid, edges with two equivalent O(4)Li2TiFe2 square pyramids, edges with two equivalent O(2)Li3Ti2 square pyramids, and edges with three equivalent O(5)Li3TiFe square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Fe(1), and two equivalent Fe(2) atoms. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Ti(1), one Fe(1), and one Fe(2) atom to form OLi2TiFe2 square pyramids that share corners with two equivalent O(4)Li2TiFe2 square pyramids, corners with two equivalent O(2)Li3Ti2 square pyramids, corners with two equivalent O(5)Li3TiFe square pyramids, edges with two equivalent O(2)Li3Ti2 square pyramids, edges with two equivalent O(5)Li3TiFe square pyramids, and edges with three equivalent O(1)LiTiFe3 square pyramids. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Li(1), one Ti(1), and one Fe(2) atom to form distorted OLi3TiFe square pyramids that share  a cornercorner with one O(5)Li3TiFe square pyramid, corners with two equivalent O(4)Li2TiFe2 square pyramids, corners with two equivalent O(2)Li3Ti2 square pyramids, corners with three equivalent O(1)LiTiFe3 square pyramids,  an edgeedge with one O(5)Li3TiFe square pyramid,  an edgeedge with one O(1)LiTiFe3 square pyramid, edges with two equivalent O(4)Li2TiFe2 square pyramids, and edges with three equivalent O(2)Li3Ti2 square pyramids.