Li2FeTiO4 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, corners with two equivalent Li(4)O5 square pyramids, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with two equivalent Li(3)O5 square pyramids. The corner-sharing octahedral tilt angles range from 3-20°. In the second Li site, Li(2) is bonded to one O(1), one O(2), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O5 square pyramids, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with four equivalent Fe(2)O6 octahedra, and edges with two equivalent Li(4)O5 square pyramids. The corner-sharing octahedral tilt angles range from 3-20°. In the third Li site, Li(3) is bonded to one O(5), two equivalent O(1), and two equivalent O(7) atoms to form LiO5 square pyramids that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Li(3)O5 square pyramids, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-82°. In the fourth Li site, Li(4) is bonded to one O(6), two equivalent O(2), and two equivalent O(8) atoms to form LiO5 square pyramids that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(4)O5 square pyramids, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-82°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(3), one O(6), two equivalent O(1), and two equivalent O(7) atoms to form distorted TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra,  a cornercorner with one Li(4)O5 square pyramid, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Li(3)O5 square pyramids. The corner-sharing octahedral tilt angles range from 5-10°. In the second Ti site, Ti(2) is bonded to one O(4), one O(5), two equivalent O(2), and two equivalent O(8) atoms to form distorted TiO6 octahedra that share corners with four equivalent Ti(2)O6 octahedra,  a cornercorner with one Li(3)O5 square pyramid, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Li(4)O5 square pyramids. The corner-sharing octahedral tilt angles range from 5-10°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(7), one O(8), two equivalent O(3), and two equivalent O(5) atoms to form distorted FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, corners with two equivalent Li(4)O5 square pyramids, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with two equivalent Li(3)O5 square pyramids. The corner-sharing octahedral tilt angles range from 1-22°. In the second Fe site, Fe(2) is bonded to one O(7), one O(8), two equivalent O(4), and two equivalent O(6) atoms to form distorted FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, corners with two equivalent Li(3)O5 square pyramids, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with two equivalent Li(4)O5 square pyramids. The corner-sharing octahedral tilt angles range from 1-22°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), two equivalent Li(3), and two equivalent Ti(1) atoms to form distorted OLi4Ti2 octahedra that share corners with two equivalent O(2)Li4Ti2 octahedra, corners with four equivalent O(1)Li4Ti2 octahedra, corners with two equivalent O(4)Li2TiFe2 trigonal bipyramids, edges with two equivalent O(5)Li3TiFe2 octahedra, edges with two equivalent O(6)Li3TiFe2 octahedra, edges with four equivalent O(7)Li2Ti2Fe2 octahedra, and edges with two equivalent O(3)Li2TiFe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 2-20°. In the second O site, O(2) is bonded to one Li(1), one Li(2), two equivalent Li(4), and two equivalent Ti(2) atoms to form OLi4Ti2 octahedra that share corners with two equivalent O(1)Li4Ti2 octahedra, corners with four equivalent O(2)Li4Ti2 octahedra, corners with two equivalent O(3)Li2TiFe2 trigonal bipyramids, edges with two equivalent O(5)Li3TiFe2 octahedra, edges with two equivalent O(6)Li3TiFe2 octahedra, edges with four equivalent O(8)Li2Ti2Fe2 octahedra, and edges with two equivalent O(4)Li2TiFe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 2-20°. In the third O site, O(3) is bonded to two equivalent Li(1), one Ti(1), and two equivalent Fe(1) atoms to form OLi2TiFe2 trigonal bipyramids that share  a cornercorner with one O(6)Li3TiFe2 octahedra, corners with two equivalent O(8)Li2Ti2Fe2 octahedra, corners with two equivalent O(2)Li4Ti2 octahedra, corners with four equivalent O(3)Li2TiFe2 trigonal bipyramids, edges with two equivalent O(7)Li2Ti2Fe2 octahedra, edges with two equivalent O(1)Li4Ti2 octahedra, and edges with four equivalent O(5)Li3TiFe2 octahedra. The corner-sharing octahedral tilt angles range from 15-81°. In the fourth O site, O(4) is bonded to two equivalent Li(2), one Ti(2), and two equivalent Fe(2) atoms to form OLi2TiFe2 trigonal bipyramids that share  a cornercorner with one O(5)Li3TiFe2 octahedra, corners with two equivalent O(7)Li2Ti2Fe2 octahedra, corners with two equivalent O(1)Li4Ti2 octahedra, corners with four equivalent O(4)Li2TiFe2 trigonal bipyramids, edges with two equivalent O(8)Li2Ti2Fe2 octahedra, edges with two equivalent O(2)Li4Ti2 octahedra, and edges with four equivalent O(6)Li3TiFe2 octahedra. The corner-sharing octahedral tilt angles range from 15-80°. In the fifth O site, O(5) is bonded to one Li(3), two equivalent Li(1), one Ti(2), and two equivalent Fe(1) atoms to form OLi3TiFe2 octahedra that share corners with four equivalent O(5)Li3TiFe2 octahedra,  a cornercorner with one O(4)Li2TiFe2 trigonal bipyramid, edges with two equivalent O(7)Li2Ti2Fe2 octahedra, edges with two equivalent O(8)Li2Ti2Fe2 octahedra, edges with two equivalent O(1)Li4Ti2 octahedra, edges with two equivalent O(2)Li4Ti2 octahedra, and edges with four equivalent O(3)Li2TiFe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 11-12°. In the sixth O site, O(6) is bonded to one Li(4), two equivalent Li(2), one Ti(1), and two equivalent Fe(2) atoms to form OLi3TiFe2 octahedra that share corners with four equivalent O(6)Li3TiFe2 octahedra,  a cornercorner with one O(3)Li2TiFe2 trigonal bipyramid, edges with two equivalent O(7)Li2Ti2Fe2 octahedra, edges with two equivalent O(8)Li2Ti2Fe2 octahedra, edges with two equivalent O(1)Li4Ti2 octahedra, edges with two equivalent O(2)Li4Ti2 octahedra, and edges with four equivalent O(4)Li2TiFe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 11-12°. In the seventh O site, O(7) is bonded to two equivalent Li(3), two equivalent Ti(1), one Fe(1), and one Fe(2) atom to form OLi2Ti2Fe2 octahedra that share corners with two equivalent O(8)Li2Ti2Fe2 octahedra, corners with four equivalent O(7)Li2Ti2Fe2 octahedra, corners with two equivalent O(4)Li2TiFe2 trigonal bipyramids, edges with two equivalent O(5)Li3TiFe2 octahedra, edges with two equivalent O(6)Li3TiFe2 octahedra, edges with four equivalent O(1)Li4Ti2 octahedra, and edges with two equivalent O(3)Li2TiFe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 1-17°. In the eighth O site, O(8) is bonded to two equivalent Li(4), two equivalent Ti(2), one Fe(1), and one Fe(2) atom to form OLi2Ti2Fe2 octahedra that share corners with two equivalent O(7)Li2Ti2Fe2 octahedra, corners with four equivalent O(8)Li2Ti2Fe2 octahedra, corners with two equivalent O(3)Li2TiFe2 trigonal bipyramids, edges with two equivalent O(5)Li3TiFe2 octahedra, edges with two equivalent O(6)Li3TiFe2 octahedra, edges with four equivalent O(2)Li4Ti2 octahedra, and edges with two equivalent O(4)Li2TiFe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 1-18°.
Li2FeTiO4 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, corners with two equivalent Li(4)O5 square pyramids, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with two equivalent Li(3)O5 square pyramids. The corner-sharing octahedral tilt angles range from 3-20°. The Li(1)-O(1) bond length is 2.29 Å. The Li(1)-O(2) bond length is 2.18 Å. There is one shorter (2.08 Å) and one longer (2.13 Å) Li(1)-O(3) bond length. There is one shorter (2.05 Å) and one longer (2.12 Å) Li(1)-O(5) bond length. In the second Li site, Li(2) is bonded to one O(1), one O(2), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O5 square pyramids, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with four equivalent Fe(2)O6 octahedra, and edges with two equivalent Li(4)O5 square pyramids. The corner-sharing octahedral tilt angles range from 3-20°. The Li(2)-O(1) bond length is 2.19 Å. The Li(2)-O(2) bond length is 2.28 Å. There is one shorter (2.08 Å) and one longer (2.13 Å) Li(2)-O(4) bond length. There is one shorter (2.05 Å) and one longer (2.12 Å) Li(2)-O(6) bond length. In the third Li site, Li(3) is bonded to one O(5), two equivalent O(1), and two equivalent O(7) atoms to form LiO5 square pyramids that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Li(3)O5 square pyramids, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-82°. The Li(3)-O(5) bond length is 2.17 Å. There is one shorter (2.09 Å) and one longer (2.12 Å) Li(3)-O(1) bond length. There is one shorter (2.06 Å) and one longer (2.13 Å) Li(3)-O(7) bond length. In the fourth Li site, Li(4) is bonded to one O(6), two equivalent O(2), and two equivalent O(8) atoms to form LiO5 square pyramids that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(4)O5 square pyramids, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-82°. The Li(4)-O(6) bond length is 2.16 Å. There is one shorter (2.08 Å) and one longer (2.12 Å) Li(4)-O(2) bond length. There is one shorter (2.06 Å) and one longer (2.13 Å) Li(4)-O(8) bond length. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(3), one O(6), two equivalent O(1), and two equivalent O(7) atoms to form distorted TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra,  a cornercorner with one Li(4)O5 square pyramid, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Li(3)O5 square pyramids. The corner-sharing octahedral tilt angles range from 5-10°. The Ti(1)-O(3) bond length is 1.95 Å. The Ti(1)-O(6) bond length is 1.96 Å. There is one shorter (1.82 Å) and one longer (2.32 Å) Ti(1)-O(1) bond length. There is one shorter (1.96 Å) and one longer (2.20 Å) Ti(1)-O(7) bond length. In the second Ti site, Ti(2) is bonded to one O(4), one O(5), two equivalent O(2), and two equivalent O(8) atoms to form distorted TiO6 octahedra that share corners with four equivalent Ti(2)O6 octahedra,  a cornercorner with one Li(3)O5 square pyramid, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Li(4)O5 square pyramids. The corner-sharing octahedral tilt angles range from 5-10°. The Ti(2)-O(4) bond length is 1.95 Å. The Ti(2)-O(5) bond length is 1.96 Å. There is one shorter (1.83 Å) and one longer (2.32 Å) Ti(2)-O(2) bond length. There is one shorter (1.95 Å) and one longer (2.21 Å) Ti(2)-O(8) bond length. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(7), one O(8), two equivalent O(3), and two equivalent O(5) atoms to form distorted FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, corners with two equivalent Li(4)O5 square pyramids, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with two equivalent Li(3)O5 square pyramids. The corner-sharing octahedral tilt angles range from 1-22°. The Fe(1)-O(7) bond length is 2.28 Å. The Fe(1)-O(8) bond length is 2.19 Å. There is one shorter (2.09 Å) and one longer (2.13 Å) Fe(1)-O(3) bond length. There is one shorter (2.08 Å) and one longer (2.09 Å) Fe(1)-O(5) bond length. In the second Fe site, Fe(2) is bonded to one O(7), one O(8), two equivalent O(4), and two equivalent O(6) atoms to form distorted FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, corners with two equivalent Li(3)O5 square pyramids, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with two equivalent Li(4)O5 square pyramids. The corner-sharing octahedral tilt angles range from 1-22°. The Fe(2)-O(7) bond length is 2.19 Å. The Fe(2)-O(8) bond length is 2.28 Å. There is one shorter (2.09 Å) and one longer (2.13 Å) Fe(2)-O(4) bond length. There is one shorter (2.08 Å) and one longer (2.09 Å) Fe(2)-O(6) bond length. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), two equivalent Li(3), and two equivalent Ti(1) atoms to form distorted OLi4Ti2 octahedra that share corners with two equivalent O(2)Li4Ti2 octahedra, corners with four equivalent O(1)Li4Ti2 octahedra, corners with two equivalent O(4)Li2TiFe2 trigonal bipyramids, edges with two equivalent O(5)Li3TiFe2 octahedra, edges with two equivalent O(6)Li3TiFe2 octahedra, edges with four equivalent O(7)Li2Ti2Fe2 octahedra, and edges with two equivalent O(3)Li2TiFe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 2-20°. In the second O site, O(2) is bonded to one Li(1), one Li(2), two equivalent Li(4), and two equivalent Ti(2) atoms to form OLi4Ti2 octahedra that share corners with two equivalent O(1)Li4Ti2 octahedra, corners with four equivalent O(2)Li4Ti2 octahedra, corners with two equivalent O(3)Li2TiFe2 trigonal bipyramids, edges with two equivalent O(5)Li3TiFe2 octahedra, edges with two equivalent O(6)Li3TiFe2 octahedra, edges with four equivalent O(8)Li2Ti2Fe2 octahedra, and edges with two equivalent O(4)Li2TiFe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 2-20°. In the third O site, O(3) is bonded to two equivalent Li(1), one Ti(1), and two equivalent Fe(1) atoms to form OLi2TiFe2 trigonal bipyramids that share  a cornercorner with one O(6)Li3TiFe2 octahedra, corners with two equivalent O(8)Li2Ti2Fe2 octahedra, corners with two equivalent O(2)Li4Ti2 octahedra, corners with four equivalent O(3)Li2TiFe2 trigonal bipyramids, edges with two equivalent O(7)Li2Ti2Fe2 octahedra, edges with two equivalent O(1)Li4Ti2 octahedra, and edges with four equivalent O(5)Li3TiFe2 octahedra. The corner-sharing octahedral tilt angles range from 15-81°. In the fourth O site, O(4) is bonded to two equivalent Li(2), one Ti(2), and two equivalent Fe(2) atoms to form OLi2TiFe2 trigonal bipyramids that share  a cornercorner with one O(5)Li3TiFe2 octahedra, corners with two equivalent O(7)Li2Ti2Fe2 octahedra, corners with two equivalent O(1)Li4Ti2 octahedra, corners with four equivalent O(4)Li2TiFe2 trigonal bipyramids, edges with two equivalent O(8)Li2Ti2Fe2 octahedra, edges with two equivalent O(2)Li4Ti2 octahedra, and edges with four equivalent O(6)Li3TiFe2 octahedra. The corner-sharing octahedral tilt angles range from 15-80°. In the fifth O site, O(5) is bonded to one Li(3), two equivalent Li(1), one Ti(2), and two equivalent Fe(1) atoms to form OLi3TiFe2 octahedra that share corners with four equivalent O(5)Li3TiFe2 octahedra,  a cornercorner with one O(4)Li2TiFe2 trigonal bipyramid, edges with two equivalent O(7)Li2Ti2Fe2 octahedra, edges with two equivalent O(8)Li2Ti2Fe2 octahedra, edges with two equivalent O(1)Li4Ti2 octahedra, edges with two equivalent O(2)Li4Ti2 octahedra, and edges with four equivalent O(3)Li2TiFe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 11-12°. In the sixth O site, O(6) is bonded to one Li(4), two equivalent Li(2), one Ti(1), and two equivalent Fe(2) atoms to form OLi3TiFe2 octahedra that share corners with four equivalent O(6)Li3TiFe2 octahedra,  a cornercorner with one O(3)Li2TiFe2 trigonal bipyramid, edges with two equivalent O(7)Li2Ti2Fe2 octahedra, edges with two equivalent O(8)Li2Ti2Fe2 octahedra, edges with two equivalent O(1)Li4Ti2 octahedra, edges with two equivalent O(2)Li4Ti2 octahedra, and edges with four equivalent O(4)Li2TiFe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 11-12°. In the seventh O site, O(7) is bonded to two equivalent Li(3), two equivalent Ti(1), one Fe(1), and one Fe(2) atom to form OLi2Ti2Fe2 octahedra that share corners with two equivalent O(8)Li2Ti2Fe2 octahedra, corners with four equivalent O(7)Li2Ti2Fe2 octahedra, corners with two equivalent O(4)Li2TiFe2 trigonal bipyramids, edges with two equivalent O(5)Li3TiFe2 octahedra, edges with two equivalent O(6)Li3TiFe2 octahedra, edges with four equivalent O(1)Li4Ti2 octahedra, and edges with two equivalent O(3)Li2TiFe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 1-17°. In the eighth O site, O(8) is bonded to two equivalent Li(4), two equivalent Ti(2), one Fe(1), and one Fe(2) atom to form OLi2Ti2Fe2 octahedra that share corners with two equivalent O(7)Li2Ti2Fe2 octahedra, corners with four equivalent O(8)Li2Ti2Fe2 octahedra, corners with two equivalent O(3)Li2TiFe2 trigonal bipyramids, edges with two equivalent O(5)Li3TiFe2 octahedra, edges with two equivalent O(6)Li3TiFe2 octahedra, edges with four equivalent O(2)Li4Ti2 octahedra, and edges with two equivalent O(4)Li2TiFe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 1-18°.