Li2TiFe2O5 is Caswellsilverite-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(3), one O(4), and three equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second Li site, Li(2) is bonded to one O(2), one O(4), one O(5), one O(6), and two equivalent O(3) atoms to form LiO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form TiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Fe site, Fe(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with six equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third Fe site, Fe(3) is bonded to one O(3), one O(4), one O(6), and three equivalent O(5) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-17°. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Ti(1), and two equivalent Fe(1) atoms to form OLi2Ti2Fe2 octahedra that share corners with two equivalent O(1)Li2Ti2Fe2 octahedra, corners with two equivalent O(4)Li2Ti2Fe2 octahedra, corners with two equivalent O(5)LiTiFe4 octahedra, edges with two equivalent O(3)Li3TiFe2 octahedra, edges with four equivalent O(4)Li2Ti2Fe2 octahedra, and edges with six equivalent O(2)Li4TiFe octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Li(2), three equivalent Li(1), one Ti(1), and one Fe(1) atom to form OLi4TiFe octahedra that share  a cornercorner with one O(6)Li2Fe4 octahedra, corners with two equivalent O(3)Li3TiFe2 octahedra, corners with three equivalent O(2)Li4TiFe octahedra,  an edgeedge with one O(5)LiTiFe4 octahedra, edges with two equivalent O(3)Li3TiFe2 octahedra, edges with two equivalent O(2)Li4TiFe octahedra, edges with three equivalent O(1)Li2Ti2Fe2 octahedra, and edges with four equivalent O(4)Li2Ti2Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), one Ti(1), one Fe(2), and one Fe(3) atom to form OLi3TiFe2 octahedra that share  a cornercorner with one O(6)Li2Fe4 octahedra, corners with two equivalent O(2)Li4TiFe octahedra, corners with three equivalent O(3)Li3TiFe2 octahedra,  an edgeedge with one O(1)Li2Ti2Fe2 octahedra, edges with two equivalent O(6)Li2Fe4 octahedra, edges with two equivalent O(2)Li4TiFe octahedra, edges with three equivalent O(4)Li2Ti2Fe2 octahedra, and edges with four equivalent O(5)LiTiFe4 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), two equivalent Ti(1), one Fe(1), and one Fe(3) atom to form OLi2Ti2Fe2 octahedra that share  a cornercorner with one O(1)Li2Ti2Fe2 octahedra, corners with two equivalent O(5)LiTiFe4 octahedra, corners with three equivalent O(4)Li2Ti2Fe2 octahedra,  an edgeedge with one O(6)Li2Fe4 octahedra, edges with two equivalent O(1)Li2Ti2Fe2 octahedra, edges with two equivalent O(5)LiTiFe4 octahedra, edges with three equivalent O(3)Li3TiFe2 octahedra, and edges with four equivalent O(2)Li4TiFe octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fifth O site, O(5) is bonded to one Li(2), one Ti(1), one Fe(2), and three equivalent Fe(3) atoms to form OLiTiFe4 octahedra that share  a cornercorner with one O(1)Li2Ti2Fe2 octahedra, corners with two equivalent O(4)Li2Ti2Fe2 octahedra, corners with three equivalent O(5)LiTiFe4 octahedra,  an edgeedge with one O(2)Li4TiFe octahedra, edges with two equivalent O(4)Li2Ti2Fe2 octahedra, edges with two equivalent O(5)LiTiFe4 octahedra, edges with three equivalent O(6)Li2Fe4 octahedra, and edges with four equivalent O(3)Li3TiFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-17°. In the sixth O site, O(6) is bonded to two equivalent Li(2), two equivalent Fe(2), and two equivalent Fe(3) atoms to form OLi2Fe4 octahedra that share corners with two equivalent O(6)Li2Fe4 octahedra, corners with two equivalent O(3)Li3TiFe2 octahedra, corners with two equivalent O(2)Li4TiFe octahedra, edges with two equivalent O(4)Li2Ti2Fe2 octahedra, edges with four equivalent O(3)Li3TiFe2 octahedra, and edges with six equivalent O(5)LiTiFe4 octahedra. The corner-sharing octahedral tilt angles range from 0-8°.
Li2TiFe2O5 is Caswellsilverite-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(3), one O(4), and three equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. The Li(1)-O(1) bond length is 2.05 Å. The Li(1)-O(3) bond length is 2.14 Å. The Li(1)-O(4) bond length is 2.01 Å. There are two shorter (2.11 Å) and one longer (2.12 Å) Li(1)-O(2) bond length. In the second Li site, Li(2) is bonded to one O(2), one O(4), one O(5), one O(6), and two equivalent O(3) atoms to form LiO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. The Li(2)-O(2) bond length is 2.15 Å. The Li(2)-O(4) bond length is 2.01 Å. The Li(2)-O(5) bond length is 2.00 Å. The Li(2)-O(6) bond length is 2.16 Å. Both Li(2)-O(3) bond lengths are 2.11 Å. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form TiO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. The Ti(1)-O(1) bond length is 2.08 Å. The Ti(1)-O(2) bond length is 1.88 Å. The Ti(1)-O(3) bond length is 2.01 Å. The Ti(1)-O(5) bond length is 2.03 Å. There is one shorter (2.10 Å) and one longer (2.12 Å) Ti(1)-O(4) bond length. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedra are not tilted. Both Fe(1)-O(1) bond lengths are 2.11 Å. Both Fe(1)-O(2) bond lengths are 2.12 Å. Both Fe(1)-O(4) bond lengths are 2.12 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with six equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. Both Fe(2)-O(3) bond lengths are 2.12 Å. Both Fe(2)-O(5) bond lengths are 2.14 Å. Both Fe(2)-O(6) bond lengths are 2.11 Å. In the third Fe site, Fe(3) is bonded to one O(3), one O(4), one O(6), and three equivalent O(5) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-17°. The Fe(3)-O(3) bond length is 2.09 Å. The Fe(3)-O(4) bond length is 2.29 Å. The Fe(3)-O(6) bond length is 2.10 Å. There are two shorter (2.13 Å) and one longer (2.15 Å) Fe(3)-O(5) bond length. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Ti(1), and two equivalent Fe(1) atoms to form OLi2Ti2Fe2 octahedra that share corners with two equivalent O(1)Li2Ti2Fe2 octahedra, corners with two equivalent O(4)Li2Ti2Fe2 octahedra, corners with two equivalent O(5)LiTiFe4 octahedra, edges with two equivalent O(3)Li3TiFe2 octahedra, edges with four equivalent O(4)Li2Ti2Fe2 octahedra, and edges with six equivalent O(2)Li4TiFe octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Li(2), three equivalent Li(1), one Ti(1), and one Fe(1) atom to form OLi4TiFe octahedra that share  a cornercorner with one O(6)Li2Fe4 octahedra, corners with two equivalent O(3)Li3TiFe2 octahedra, corners with three equivalent O(2)Li4TiFe octahedra,  an edgeedge with one O(5)LiTiFe4 octahedra, edges with two equivalent O(3)Li3TiFe2 octahedra, edges with two equivalent O(2)Li4TiFe octahedra, edges with three equivalent O(1)Li2Ti2Fe2 octahedra, and edges with four equivalent O(4)Li2Ti2Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), one Ti(1), one Fe(2), and one Fe(3) atom to form OLi3TiFe2 octahedra that share  a cornercorner with one O(6)Li2Fe4 octahedra, corners with two equivalent O(2)Li4TiFe octahedra, corners with three equivalent O(3)Li3TiFe2 octahedra,  an edgeedge with one O(1)Li2Ti2Fe2 octahedra, edges with two equivalent O(6)Li2Fe4 octahedra, edges with two equivalent O(2)Li4TiFe octahedra, edges with three equivalent O(4)Li2Ti2Fe2 octahedra, and edges with four equivalent O(5)LiTiFe4 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), two equivalent Ti(1), one Fe(1), and one Fe(3) atom to form OLi2Ti2Fe2 octahedra that share  a cornercorner with one O(1)Li2Ti2Fe2 octahedra, corners with two equivalent O(5)LiTiFe4 octahedra, corners with three equivalent O(4)Li2Ti2Fe2 octahedra,  an edgeedge with one O(6)Li2Fe4 octahedra, edges with two equivalent O(1)Li2Ti2Fe2 octahedra, edges with two equivalent O(5)LiTiFe4 octahedra, edges with three equivalent O(3)Li3TiFe2 octahedra, and edges with four equivalent O(2)Li4TiFe octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the fifth O site, O(5) is bonded to one Li(2), one Ti(1), one Fe(2), and three equivalent Fe(3) atoms to form OLiTiFe4 octahedra that share  a cornercorner with one O(1)Li2Ti2Fe2 octahedra, corners with two equivalent O(4)Li2Ti2Fe2 octahedra, corners with three equivalent O(5)LiTiFe4 octahedra,  an edgeedge with one O(2)Li4TiFe octahedra, edges with two equivalent O(4)Li2Ti2Fe2 octahedra, edges with two equivalent O(5)LiTiFe4 octahedra, edges with three equivalent O(6)Li2Fe4 octahedra, and edges with four equivalent O(3)Li3TiFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-17°. In the sixth O site, O(6) is bonded to two equivalent Li(2), two equivalent Fe(2), and two equivalent Fe(3) atoms to form OLi2Fe4 octahedra that share corners with two equivalent O(6)Li2Fe4 octahedra, corners with two equivalent O(3)Li3TiFe2 octahedra, corners with two equivalent O(2)Li4TiFe octahedra, edges with two equivalent O(4)Li2Ti2Fe2 octahedra, edges with four equivalent O(3)Li3TiFe2 octahedra, and edges with six equivalent O(5)LiTiFe4 octahedra. The corner-sharing octahedral tilt angles range from 0-8°.