Li2TiFe2O5 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 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,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. In the second Li site, Li(2) is bonded to one O(1), one O(4), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. 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 corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) 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(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the second Fe site, Fe(2) is bonded to one O(1), one O(4), two equivalent O(3), and two equivalent O(5) 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 Ti(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Ti(1), one Fe(1), and one Fe(2) atom to form OLi3TiFe2 octahedra that share corners with two equivalent O(5)Li2TiFe3 octahedra, corners with two equivalent O(1)Li3TiFe2 octahedra, corners with two equivalent O(4)Li3TiFe2 octahedra, edges with two equivalent O(5)Li2TiFe3 octahedra, edges with three equivalent O(3)Li2TiFe3 octahedra, edges with three equivalent O(4)Li3TiFe2 octahedra, and edges with four equivalent O(2)Li2Ti2Fe2 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the second O site, O(2) 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(2)Li2Ti2Fe2 octahedra, corners with two equivalent O(3)Li2TiFe3 octahedra, corners with two equivalent O(5)Li2TiFe3 octahedra,  an edgeedge with one O(3)Li2TiFe3 octahedra,  an edgeedge with one O(5)Li2TiFe3 octahedra, edges with two equivalent O(2)Li2Ti2Fe2 octahedra, edges with four equivalent O(1)Li3TiFe2 octahedra, and edges with four equivalent O(4)Li3TiFe2 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the third O site, O(3) is bonded to two equivalent Li(2), one Ti(1), one Fe(1), and two equivalent Fe(2) atoms to form OLi2TiFe3 octahedra that share corners with two equivalent O(2)Li2Ti2Fe2 octahedra, corners with two equivalent O(5)Li2TiFe3 octahedra, corners with two equivalent O(4)Li3TiFe2 octahedra,  an edgeedge with one O(2)Li2Ti2Fe2 octahedra, edges with two equivalent O(3)Li2TiFe3 octahedra, edges with two equivalent O(4)Li3TiFe2 octahedra, edges with three equivalent O(1)Li3TiFe2 octahedra, and edges with four equivalent O(5)Li2TiFe3 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(1), one Ti(1), one Fe(1), and one Fe(2) atom to form OLi3TiFe2 octahedra that share corners with two equivalent O(3)Li2TiFe3 octahedra, corners with two equivalent O(1)Li3TiFe2 octahedra, corners with two equivalent O(4)Li3TiFe2 octahedra, edges with two equivalent O(3)Li2TiFe3 octahedra, edges with three equivalent O(5)Li2TiFe3 octahedra, edges with three equivalent O(1)Li3TiFe2 octahedra, and edges with four equivalent O(2)Li2Ti2Fe2 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the fifth O site, O(5) is bonded to two equivalent Li(2), one Ti(1), one Fe(1), and two equivalent Fe(2) atoms to form OLi2TiFe3 octahedra that share corners with two equivalent O(2)Li2Ti2Fe2 octahedra, corners with two equivalent O(3)Li2TiFe3 octahedra, corners with two equivalent O(1)Li3TiFe2 octahedra,  an edgeedge with one O(2)Li2Ti2Fe2 octahedra, edges with two equivalent O(5)Li2TiFe3 octahedra, edges with two equivalent O(1)Li3TiFe2 octahedra, edges with three equivalent O(4)Li3TiFe2 octahedra, and edges with four equivalent O(3)Li2TiFe3 octahedra. The corner-sharing octahedral tilt angles range from 2-9°.
Li2TiFe2O5 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 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,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. There is one shorter (2.15 Å) and one longer (2.19 Å) Li(1)-O(1) bond length. Both Li(1)-O(2) bond lengths are 2.08 Å. There is one shorter (2.12 Å) and one longer (2.14 Å) Li(1)-O(4) bond length. In the second Li site, Li(2) is bonded to one O(1), one O(4), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. The Li(2)-O(1) bond length is 2.10 Å. The Li(2)-O(4) bond length is 2.13 Å. There is one shorter (2.04 Å) and one longer (2.17 Å) Li(2)-O(3) bond length. There is one shorter (2.06 Å) and one longer (2.20 Å) Li(2)-O(5) bond length. 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 corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-4°. The Ti(1)-O(1) bond length is 1.98 Å. The Ti(1)-O(3) bond length is 1.95 Å. The Ti(1)-O(4) bond length is 1.94 Å. The Ti(1)-O(5) bond length is 1.99 Å. There is one shorter (2.15 Å) and one longer (2.20 Å) Ti(1)-O(2) bond length. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) 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(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. The Fe(1)-O(1) bond length is 2.22 Å. The Fe(1)-O(3) bond length is 2.16 Å. The Fe(1)-O(4) bond length is 2.19 Å. The Fe(1)-O(5) bond length is 2.16 Å. Both Fe(1)-O(2) bond lengths are 2.10 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(4), two equivalent O(3), and two equivalent O(5) 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 Ti(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. The Fe(2)-O(1) bond length is 2.13 Å. The Fe(2)-O(4) bond length is 2.17 Å. There is one shorter (2.12 Å) and one longer (2.27 Å) Fe(2)-O(3) bond length. There is one shorter (2.12 Å) and one longer (2.18 Å) Fe(2)-O(5) bond length. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Ti(1), one Fe(1), and one Fe(2) atom to form OLi3TiFe2 octahedra that share corners with two equivalent O(5)Li2TiFe3 octahedra, corners with two equivalent O(1)Li3TiFe2 octahedra, corners with two equivalent O(4)Li3TiFe2 octahedra, edges with two equivalent O(5)Li2TiFe3 octahedra, edges with three equivalent O(3)Li2TiFe3 octahedra, edges with three equivalent O(4)Li3TiFe2 octahedra, and edges with four equivalent O(2)Li2Ti2Fe2 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the second O site, O(2) 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(2)Li2Ti2Fe2 octahedra, corners with two equivalent O(3)Li2TiFe3 octahedra, corners with two equivalent O(5)Li2TiFe3 octahedra,  an edgeedge with one O(3)Li2TiFe3 octahedra,  an edgeedge with one O(5)Li2TiFe3 octahedra, edges with two equivalent O(2)Li2Ti2Fe2 octahedra, edges with four equivalent O(1)Li3TiFe2 octahedra, and edges with four equivalent O(4)Li3TiFe2 octahedra. The corner-sharing octahedral tilt angles range from 1-3°. In the third O site, O(3) is bonded to two equivalent Li(2), one Ti(1), one Fe(1), and two equivalent Fe(2) atoms to form OLi2TiFe3 octahedra that share corners with two equivalent O(2)Li2Ti2Fe2 octahedra, corners with two equivalent O(5)Li2TiFe3 octahedra, corners with two equivalent O(4)Li3TiFe2 octahedra,  an edgeedge with one O(2)Li2Ti2Fe2 octahedra, edges with two equivalent O(3)Li2TiFe3 octahedra, edges with two equivalent O(4)Li3TiFe2 octahedra, edges with three equivalent O(1)Li3TiFe2 octahedra, and edges with four equivalent O(5)Li2TiFe3 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(1), one Ti(1), one Fe(1), and one Fe(2) atom to form OLi3TiFe2 octahedra that share corners with two equivalent O(3)Li2TiFe3 octahedra, corners with two equivalent O(1)Li3TiFe2 octahedra, corners with two equivalent O(4)Li3TiFe2 octahedra, edges with two equivalent O(3)Li2TiFe3 octahedra, edges with three equivalent O(5)Li2TiFe3 octahedra, edges with three equivalent O(1)Li3TiFe2 octahedra, and edges with four equivalent O(2)Li2Ti2Fe2 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the fifth O site, O(5) is bonded to two equivalent Li(2), one Ti(1), one Fe(1), and two equivalent Fe(2) atoms to form OLi2TiFe3 octahedra that share corners with two equivalent O(2)Li2Ti2Fe2 octahedra, corners with two equivalent O(3)Li2TiFe3 octahedra, corners with two equivalent O(1)Li3TiFe2 octahedra,  an edgeedge with one O(2)Li2Ti2Fe2 octahedra, edges with two equivalent O(5)Li2TiFe3 octahedra, edges with two equivalent O(1)Li3TiFe2 octahedra, edges with three equivalent O(4)Li3TiFe2 octahedra, and edges with four equivalent O(3)Li2TiFe3 octahedra. The corner-sharing octahedral tilt angles range from 2-9°.