The crystal structure described by Li2FeTiO4 crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(15), one O(2), one O(5), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with four equivalent Li(2)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra,  an edgeedge with one Li(5)O5 square pyramid,  an edgeedge with one Li(6)O5 square pyramid,  an edgeedge with one Li(7)O5 square pyramid, and  an edgeedge with one Li(8)O5 square pyramid. The corner-sharing octahedral tilt angles range from 0-3°. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(16), one O(2), one O(6), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with four equivalent Li(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra,  an edgeedge with one Li(5)O5 square pyramid,  an edgeedge with one Li(6)O5 square pyramid,  an edgeedge with one Li(7)O5 square pyramid, and  an edgeedge with one Li(8)O5 square pyramid. The corner-sharing octahedral tilt angles range from 0-3°. In the third Li site, Li(3) is bonded to one O(11), one O(12), one O(14), one O(3), one O(4), and one O(5) atom to form distorted LiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, corners with four equivalent Li(4)O6 octahedra,  a cornercorner with one Li(5)O5 square pyramid,  a cornercorner with one Li(6)O5 square pyramid,  a cornercorner with one Li(7)O5 square pyramid,  a cornercorner with one Li(8)O5 square pyramid,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-24°. In the fourth Li site, Li(4) is bonded to one O(11), one O(12), one O(13), one O(3), one O(4), and one O(6) atom to form distorted LiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with four equivalent Li(3)O6 octahedra,  a cornercorner with one Li(5)O5 square pyramid,  a cornercorner with one Li(6)O5 square pyramid,  a cornercorner with one Li(7)O5 square pyramid,  a cornercorner with one Li(8)O5 square pyramid,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-24°. In the fifth Li site, Li(5) is bonded to one O(13), one O(14), one O(15), one O(16), and one O(9) atom to form LiO5 square pyramids that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Li(7)O5 square pyramid, corners with four equivalent Li(6)O5 square pyramids,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 82-85°. In the sixth Li site, Li(6) is bonded to one O(10), one O(13), one O(14), one O(15), and one O(16) atom to form LiO5 square pyramids that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Li(8)O5 square pyramid, corners with four equivalent Li(5)O5 square pyramids,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 82-86°. In the seventh Li site, Li(7) is bonded to one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form LiO5 square pyramids that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Li(5)O5 square pyramid, corners with four equivalent Li(8)O5 square pyramids,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 82-86°. In the eighth Li site, Li(8) is bonded to one O(10), one O(5), one O(6), one O(7), and one O(8) atom to form LiO5 square pyramids that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Li(6)O5 square pyramid, corners with four equivalent Li(7)O5 square pyramids,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 82-86°. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(4)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  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, edges with two equivalent Li(7)O5 square pyramids, and edges with two equivalent Li(8)O5 square pyramids. The corner-sharing octahedral tilt angles range from 3-11°. In the second Ti site, Ti(2) is bonded to one O(2), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  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, edges with two equivalent Li(7)O5 square pyramids, and edges with two equivalent Li(8)O5 square pyramids. The corner-sharing octahedral tilt angles range from 2-11°. In the third Ti site, Ti(3) is bonded to one O(12), one O(13), one O(14), one O(15), one O(16), and one O(2) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with four equivalent Ti(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  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, edges with two equivalent Li(5)O5 square pyramids, and edges with two equivalent Li(6)O5 square pyramids. The corner-sharing octahedral tilt angles range from 2-13°. In the fourth Ti site, Ti(4) is bonded to one O(1), one O(11), one O(13), one O(14), one O(15), and one O(16) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with four equivalent Ti(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  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, edges with two equivalent Li(5)O5 square pyramids, and edges with two equivalent Li(6)O5 square pyramids. The corner-sharing octahedral tilt angles range from 3-13°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(14), one O(2), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with four equivalent Fe(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(5)O5 square pyramid,  an edgeedge with one Li(6)O5 square pyramid,  an edgeedge with one Li(7)O5 square pyramid, and  an edgeedge with one Li(8)O5 square pyramid. The corner-sharing octahedral tilt angles range from 0-7°. In the second Fe site, Fe(2) is bonded to one O(11), one O(12), one O(15), one O(3), one O(4), and one O(8) atom to form distorted FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, corners with four equivalent Fe(4)O6 octahedra,  a cornercorner with one Li(5)O5 square pyramid,  a cornercorner with one Li(6)O5 square pyramid,  a cornercorner with one Li(7)O5 square pyramid,  a cornercorner with one Li(8)O5 square pyramid,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-21°. In the third Fe site, Fe(3) is bonded to one O(1), one O(10), one O(13), one O(2), one O(7), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(5)O5 square pyramid,  an edgeedge with one Li(6)O5 square pyramid,  an edgeedge with one Li(7)O5 square pyramid, and  an edgeedge with one Li(8)O5 square pyramid. The corner-sharing octahedral tilt angles range from 0-7°. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(12), one O(16), one O(3), one O(4), and one O(7) atom to form distorted FeO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra,  a cornercorner with one Li(5)O5 square pyramid,  a cornercorner with one Li(6)O5 square pyramid,  a cornercorner with one Li(7)O5 square pyramid,  a cornercorner with one Li(8)O5 square pyramid,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-21°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Ti(1), one Ti(4), one Fe(1), and one Fe(3) atom to form OLi2Ti2Fe2 octahedra that share corners with four equivalent O(2)Li2Ti2Fe2 octahedra,  a cornercorner with one O(11)Li2TiFe2 trigonal bipyramid,  a cornercorner with one O(3)Li2TiFe2 trigonal bipyramid,  an edgeedge with one O(7)Li2Ti2Fe2 octahedra,  an edgeedge with one O(8)Li2Ti2Fe2 octahedra,  an edgeedge with one O(13)Li3Ti2Fe octahedra,  an edgeedge with one O(14)Li3Ti2Fe octahedra,  an edgeedge with one O(15)Li3Ti2Fe octahedra,  an edgeedge with one O(16)Li3Ti2Fe octahedra,  an edgeedge with one O(5)Li4Ti2 octahedra,  an edgeedge with one O(6)Li4Ti2 octahedra, edges with two equivalent O(10)Li4Fe2 octahedra, and edges with two equivalent O(9)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Ti(2), one Ti(3), one Fe(1), and one Fe(3) atom to form OLi2Ti2Fe2 octahedra that share corners with four equivalent O(1)Li2Ti2Fe2 octahedra,  a cornercorner with one O(12)Li2TiFe2 trigonal bipyramid,  a cornercorner with one O(4)Li2TiFe2 trigonal bipyramid,  an edgeedge with one O(7)Li2Ti2Fe2 octahedra,  an edgeedge with one O(8)Li2Ti2Fe2 octahedra,  an edgeedge with one O(13)Li3Ti2Fe octahedra,  an edgeedge with one O(14)Li3Ti2Fe octahedra,  an edgeedge with one O(15)Li3Ti2Fe octahedra,  an edgeedge with one O(16)Li3Ti2Fe octahedra,  an edgeedge with one O(5)Li4Ti2 octahedra,  an edgeedge with one O(6)Li4Ti2 octahedra, edges with two equivalent O(10)Li4Fe2 octahedra, and edges with two equivalent O(9)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. In the third O site, O(3) is bonded to one Li(3), one Li(4), one Ti(1), one Fe(2), and one Fe(4) atom to form distorted OLi2TiFe2 trigonal bipyramids that share  a cornercorner with one O(1)Li2Ti2Fe2 octahedra,  a cornercorner with one O(13)Li3Ti2Fe octahedra,  a cornercorner with one O(14)Li3Ti2Fe octahedra,  a cornercorner with one O(15)Li3Ti2Fe octahedra,  a cornercorner with one O(16)Li3Ti2Fe octahedra, corners with four equivalent O(4)Li2TiFe2 trigonal bipyramids,  an edgeedge with one O(7)Li2Ti2Fe2 octahedra,  an edgeedge with one O(8)Li2Ti2Fe2 octahedra,  an edgeedge with one O(5)Li4Ti2 octahedra,  an edgeedge with one O(6)Li4Ti2 octahedra, edges with two equivalent O(11)Li2TiFe2 trigonal bipyramids, and edges with two equivalent O(12)Li2TiFe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 12-82°. In the fourth O site, O(4) is bonded to one Li(3), one Li(4), one Ti(2), one Fe(2), and one Fe(4) atom to form distorted OLi2TiFe2 trigonal bipyramids that share  a cornercorner with one O(2)Li2Ti2Fe2 octahedra,  a cornercorner with one O(13)Li3Ti2Fe octahedra,  a cornercorner with one O(14)Li3Ti2Fe octahedra,  a cornercorner with one O(15)Li3Ti2Fe octahedra,  a cornercorner with one O(16)Li3Ti2Fe octahedra, corners with four equivalent O(3)Li2TiFe2 trigonal bipyramids,  an edgeedge with one O(7)Li2Ti2Fe2 octahedra,  an edgeedge with one O(8)Li2Ti2Fe2 octahedra,  an edgeedge with one O(5)Li4Ti2 octahedra,  an edgeedge with one O(6)Li4Ti2 octahedra, edges with two equivalent O(11)Li2TiFe2 trigonal bipyramids, and edges with two equivalent O(12)Li2TiFe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 11-80°. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one Li(7), one Li(8), one Ti(1), and one Ti(2) atom to form OLi4Ti2 octahedra that share  a cornercorner with one O(14)Li3Ti2Fe octahedra,  a cornercorner with one O(15)Li3Ti2Fe octahedra, corners with four equivalent O(6)Li4Ti2 octahedra,  a cornercorner with one O(11)Li2TiFe2 trigonal bipyramid,  a cornercorner with one O(12)Li2TiFe2 trigonal bipyramid,  an edgeedge with one O(1)Li2Ti2Fe2 octahedra,  an edgeedge with one O(2)Li2Ti2Fe2 octahedra,  an edgeedge with one O(10)Li4Fe2 octahedra,  an edgeedge with one O(9)Li4Fe2 octahedra, edges with two equivalent O(7)Li2Ti2Fe2 octahedra, edges with two equivalent O(8)Li2Ti2Fe2 octahedra,  an edgeedge with one O(3)Li2TiFe2 trigonal bipyramid, and  an edgeedge with one O(4)Li2TiFe2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 1-12°. In the sixth O site, O(6) is bonded to one Li(2), one Li(4), one Li(7), one Li(8), one Ti(1), and one Ti(2) atom to form OLi4Ti2 octahedra that share  a cornercorner with one O(13)Li3Ti2Fe octahedra,  a cornercorner with one O(16)Li3Ti2Fe octahedra, corners with four equivalent O(5)Li4Ti2 octahedra,  a cornercorner with one O(11)Li2TiFe2 trigonal bipyramid,  a cornercorner with one O(12)Li2TiFe2 trigonal bipyramid,  an edgeedge with one O(1)Li2Ti2Fe2 octahedra,  an edgeedge with one O(2)Li2Ti2Fe2 octahedra,  an edgeedge with one O(10)Li4Fe2 octahedra,  an edgeedge with one O(9)Li4Fe2 octahedra, edges with two equivalent O(7)Li2Ti2Fe2 octahedra, edges with two equivalent O(8)Li2Ti2Fe2 octahedra,  an edgeedge with one O(3)Li2TiFe2 trigonal bipyramid, and  an edgeedge with one O(4)Li2TiFe2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 1-12°. In the seventh O site, O(7) is bonded to one Li(7), one Li(8), one Ti(1), one Ti(2), one Fe(3), and one Fe(4) atom to form distorted OLi2Ti2Fe2 octahedra that share  a cornercorner with one O(13)Li3Ti2Fe octahedra,  a cornercorner with one O(16)Li3Ti2Fe octahedra, corners with four equivalent O(8)Li2Ti2Fe2 octahedra,  a cornercorner with one O(11)Li2TiFe2 trigonal bipyramid,  a cornercorner with one O(12)Li2TiFe2 trigonal bipyramid,  an edgeedge with one O(1)Li2Ti2Fe2 octahedra,  an edgeedge with one O(2)Li2Ti2Fe2 octahedra,  an edgeedge with one O(10)Li4Fe2 octahedra,  an edgeedge with one O(9)Li4Fe2 octahedra, edges with two equivalent O(5)Li4Ti2 octahedra, edges with two equivalent O(6)Li4Ti2 octahedra,  an edgeedge with one O(3)Li2TiFe2 trigonal bipyramid, and  an edgeedge with one O(4)Li2TiFe2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 0-19°. In the eighth O site, O(8) is bonded to one Li(7), one Li(8), one Ti(1), one Ti(2), one Fe(1), and one Fe(2) atom to form distorted OLi2Ti2Fe2 octahedra that share  a cornercorner with one O(14)Li3Ti2Fe octahedra,  a cornercorner with one O(15)Li3Ti2Fe octahedra, corners with four equivalent O(7)Li2Ti2Fe2 octahedra,  a cornercorner with one O(11)Li2TiFe2 trigonal bipyramid,  a cornercorner with one O(12)Li2TiFe2 trigonal bipyramid,  an edgeedge with one O(1)Li2Ti2Fe2 octahedra,  an edgeedge with one O(2)Li2Ti2Fe2 octahedra,  an edgeedge with one O(10)Li4Fe2 octahedra,  an edgeedge with one O(9)Li4Fe2 octahedra, edges with two equivalent O(5)Li4Ti2 octahedra, edges with two equivalent O(6)Li4Ti2 octahedra,  an edgeedge with one O(3)Li2TiFe2 trigonal bipyramid, and  an edgeedge with one O(4)Li2TiFe2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 0-19°. In the ninth O site, O(9) is bonded to one Li(1), one Li(2), one Li(5), one Li(7), one Fe(1), and one Fe(3) atom to form OLi4Fe2 octahedra that share corners with four equivalent O(10)Li4Fe2 octahedra,  an edgeedge with one O(7)Li2Ti2Fe2 octahedra,  an edgeedge with one O(8)Li2Ti2Fe2 octahedra,  an edgeedge with one O(13)Li3Ti2Fe octahedra,  an edgeedge with one O(14)Li3Ti2Fe octahedra,  an edgeedge with one O(15)Li3Ti2Fe octahedra,  an edgeedge with one O(16)Li3Ti2Fe octahedra,  an edgeedge with one O(5)Li4Ti2 octahedra,  an edgeedge with one O(6)Li4Ti2 octahedra, edges with two equivalent O(1)Li2Ti2Fe2 octahedra, and edges with two equivalent O(2)Li2Ti2Fe2 octahedra. The corner-sharing octahedra are not tilted. In the tenth O site, O(10) is bonded to one Li(1), one Li(2), one Li(6), one Li(8), one Fe(1), and one Fe(3) atom to form OLi4Fe2 octahedra that share corners with four equivalent O(9)Li4Fe2 octahedra,  an edgeedge with one O(7)Li2Ti2Fe2 octahedra,  an edgeedge with one O(8)Li2Ti2Fe2 octahedra,  an edgeedge with one O(13)Li3Ti2Fe octahedra,  an edgeedge with one O(14)Li3Ti2Fe octahedra,  an edgeedge with one O(15)Li3Ti2Fe octahedra,  an edgeedge with one O(16)Li3Ti2Fe octahedra,  an edgeedge with one O(5)Li4Ti2 octahedra,  an edgeedge with one O(6)Li4Ti2 octahedra, edges with two equivalent O(1)Li2Ti2Fe2 octahedra, and edges with two equivalent O(2)Li2Ti2Fe2 octahedra. The corner-sharing octahedra are not tilted. In the eleventh O site, O(11) is bonded to one Li(3), one Li(4), one Ti(4), one Fe(2), and one Fe(4) atom to form OLi2TiFe2 trigonal bipyramids that share  a cornercorner with one O(1)Li2Ti2Fe2 octahedra,  a cornercorner with one O(7)Li2Ti2Fe2 octahedra,  a cornercorner with one O(8)Li2Ti2Fe2 octahedra,  a cornercorner with one O(5)Li4Ti2 octahedra,  a cornercorner with one O(6)Li4Ti2 octahedra, corners with four equivalent O(12)Li2TiFe2 trigonal bipyramids,  an edgeedge with one O(13)Li3Ti2Fe octahedra,  an edgeedge with one O(14)Li3Ti2Fe octahedra,  an edgeedge with one O(15)Li3Ti2Fe octahedra,  an edgeedge with one O(16)Li3Ti2Fe octahedra, edges with two equivalent O(3)Li2TiFe2 trigonal bipyramids, and edges with two equivalent O(4)Li2TiFe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 14-82°. In the twelfth O site, O(12) is bonded to one Li(3), one Li(4), one Ti(3), one Fe(2), and one Fe(4) atom to form OLi2TiFe2 trigonal bipyramids that share  a cornercorner with one O(2)Li2Ti2Fe2 octahedra,  a cornercorner with one O(7)Li2Ti2Fe2 octahedra,  a cornercorner with one O(8)Li2Ti2Fe2 octahedra,  a cornercorner with one O(5)Li4Ti2 octahedra,  a cornercorner with one O(6)Li4Ti2 octahedra, corners with four equivalent O(11)Li2TiFe2 trigonal bipyramids,  an edgeedge with one O(13)Li3Ti2Fe octahedra,  an edgeedge with one O(14)Li3Ti2Fe octahedra,  an edgeedge with one O(15)Li3Ti2Fe octahedra,  an edgeedge with one O(16)Li3Ti2Fe octahedra, edges with two equivalent O(3)Li2TiFe2 trigonal bipyramids, and edges with two equivalent O(4)Li2TiFe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 13-82°. In the thirteenth O site, O(13) is bonded to one Li(4), one Li(5), one Li(6), one Ti(3), one Ti(4), and one Fe(3) atom to form distorted OLi3Ti2Fe octahedra that share  a cornercorner with one O(7)Li2Ti2Fe2 octahedra,  a cornercorner with one O(6)Li4Ti2 octahedra, corners with four equivalent O(14)Li3Ti2Fe octahedra,  a cornercorner with one O(3)Li2TiFe2 trigonal bipyramid,  a cornercorner with one O(4)Li2TiFe2 trigonal bipyramid,  an edgeedge with one O(1)Li2Ti2Fe2 octahedra,  an edgeedge with one O(2)Li2Ti2Fe2 octahedra,  an edgeedge with one O(10)Li4Fe2 octahedra,  an edgeedge with one O(9)Li4Fe2 octahedra, edges with two equivalent O(15)Li3Ti2Fe octahedra, edges with two equivalent O(16)Li3Ti2Fe octahedra,  an edgeedge with one O(11)Li2TiFe2 trigonal bipyramid, and  an edgeedge with one O(12)Li2TiFe2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 0-20°. In the fourteenth O site, O(14) is bonded to one Li(3), one Li(5), one Li(6), one Ti(3), one Ti(4), and one Fe(1) atom to form distorted OLi3Ti2Fe octahedra that share  a cornercorner with one O(8)Li2Ti2Fe2 octahedra,  a cornercorner with one O(5)Li4Ti2 octahedra, corners with four equivalent O(13)Li3Ti2Fe octahedra,  a cornercorner with one O(3)Li2TiFe2 trigonal bipyramid,  a cornercorner with one O(4)Li2TiFe2 trigonal bipyramid,  an edgeedge with one O(1)Li2Ti2Fe2 octahedra,  an edgeedge with one O(2)Li2Ti2Fe2 octahedra,  an edgeedge with one O(10)Li4Fe2 octahedra,  an edgeedge with one O(9)Li4Fe2 octahedra, edges with two equivalent O(15)Li3Ti2Fe octahedra, edges with two equivalent O(16)Li3Ti2Fe octahedra,  an edgeedge with one O(11)Li2TiFe2 trigonal bipyramid, and  an edgeedge with one O(12)Li2TiFe2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 0-20°. In the fifteenth O site, O(15) is bonded to one Li(1), one Li(5), one Li(6), one Ti(3), one Ti(4), and one Fe(2) atom to form OLi3Ti2Fe octahedra that share  a cornercorner with one O(8)Li2Ti2Fe2 octahedra,  a cornercorner with one O(5)Li4Ti2 octahedra, corners with four equivalent O(16)Li3Ti2Fe octahedra,  a cornercorner with one O(3)Li2TiFe2 trigonal bipyramid,  a cornercorner with one O(4)Li2TiFe2 trigonal bipyramid,  an edgeedge with one O(1)Li2Ti2Fe2 octahedra,  an edgeedge with one O(2)Li2Ti2Fe2 octahedra,  an edgeedge with one O(10)Li4Fe2 octahedra,  an edgeedge with one O(9)Li4Fe2 octahedra, edges with two equivalent O(13)Li3Ti2Fe octahedra, edges with two equivalent O(14)Li3Ti2Fe octahedra,  an edgeedge with one O(11)Li2TiFe2 trigonal bipyramid, and  an edgeedge with one O(12)Li2TiFe2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 1-13°. In the sixteenth O site, O(16) is bonded to one Li(2), one Li(5), one Li(6), one Ti(3), one Ti(4), and one Fe(4) atom to form OLi3Ti2Fe octahedra that share  a cornercorner with one O(7)Li2Ti2Fe2 octahedra,  a cornercorner with one O(6)Li4Ti2 octahedra, corners with four equivalent O(15)Li3Ti2Fe octahedra,  a cornercorner with one O(3)Li2TiFe2 trigonal bipyramid,  a cornercorner with one O(4)Li2TiFe2 trigonal bipyramid,  an edgeedge with one O(1)Li2Ti2Fe2 octahedra,  an edgeedge with one O(2)Li2Ti2Fe2 octahedra,  an edgeedge with one O(10)Li4Fe2 octahedra,  an edgeedge with one O(9)Li4Fe2 octahedra, edges with two equivalent O(13)Li3Ti2Fe octahedra, edges with two equivalent O(14)Li3Ti2Fe octahedra,  an edgeedge with one O(11)Li2TiFe2 trigonal bipyramid, and  an edgeedge with one O(12)Li2TiFe2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 1-13°. is represented by the CIF card [CIF]
data_Li2TiFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.011
_cell_length_b   4.316
_cell_length_c   9.268
_cell_angle_alpha   103.050
_cell_angle_beta   102.341
_cell_angle_gamma   89.807
_symmetry_Int_Tables_number   1
_cell_volume   152.499
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Fe  Fe0  1  0.127  0.625  0.251  1.0
  Fe  Fe1  1  0.379  0.874  0.753  1.0
  Li  Li2  1  0.627  0.124  0.252  1.0
  Li  Li3  1  0.880  0.386  0.756  1.0
  Li  Li4  1  0.521  0.535  0.032  1.0
  Li  Li5  1  0.732  0.719  0.470  1.0
  O  O6  1  0.125  0.123  0.247  1.0
  O  O7  1  0.360  0.357  0.710  1.0
  O  O8  1  0.758  0.250  0.491  1.0
  O  O9  1  0.251  0.777  0.502  1.0
  O  O10  1  0.627  0.625  0.252  1.0
  O  O11  1  0.899  0.887  0.795  1.0
  O  O12  1  0.004  0.472  0.001  1.0
  O  O13  1  0.504  0.000  0.010  1.0
  Ti  Ti14  1  0.226  0.210  0.499  1.0
  Ti  Ti15  1  0.019  0.054  0.012  1.0
[/CIF]
.
The crystal structure described by Li2FeTiO4 crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(15), one O(2), one O(5), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with four equivalent Li(2)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra,  an edgeedge with one Li(5)O5 square pyramid,  an edgeedge with one Li(6)O5 square pyramid,  an edgeedge with one Li(7)O5 square pyramid, and  an edgeedge with one Li(8)O5 square pyramid. The corner-sharing octahedral tilt angles range from 0-3°. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(16), one O(2), one O(6), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with four equivalent Li(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra,  an edgeedge with one Li(5)O5 square pyramid,  an edgeedge with one Li(6)O5 square pyramid,  an edgeedge with one Li(7)O5 square pyramid, and  an edgeedge with one Li(8)O5 square pyramid. The corner-sharing octahedral tilt angles range from 0-3°. In the third Li site, Li(3) is bonded to one O(11), one O(12), one O(14), one O(3), one O(4), and one O(5) atom to form distorted LiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, corners with four equivalent Li(4)O6 octahedra,  a cornercorner with one Li(5)O5 square pyramid,  a cornercorner with one Li(6)O5 square pyramid,  a cornercorner with one Li(7)O5 square pyramid,  a cornercorner with one Li(8)O5 square pyramid,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-24°. In the fourth Li site, Li(4) is bonded to one O(11), one O(12), one O(13), one O(3), one O(4), and one O(6) atom to form distorted LiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with four equivalent Li(3)O6 octahedra,  a cornercorner with one Li(5)O5 square pyramid,  a cornercorner with one Li(6)O5 square pyramid,  a cornercorner with one Li(7)O5 square pyramid,  a cornercorner with one Li(8)O5 square pyramid,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-24°. In the fifth Li site, Li(5) is bonded to one O(13), one O(14), one O(15), one O(16), and one O(9) atom to form LiO5 square pyramids that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Li(7)O5 square pyramid, corners with four equivalent Li(6)O5 square pyramids,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 82-85°. In the sixth Li site, Li(6) is bonded to one O(10), one O(13), one O(14), one O(15), and one O(16) atom to form LiO5 square pyramids that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Li(8)O5 square pyramid, corners with four equivalent Li(5)O5 square pyramids,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 82-86°. In the seventh Li site, Li(7) is bonded to one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form LiO5 square pyramids that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Li(5)O5 square pyramid, corners with four equivalent Li(8)O5 square pyramids,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 82-86°. In the eighth Li site, Li(8) is bonded to one O(10), one O(5), one O(6), one O(7), and one O(8) atom to form LiO5 square pyramids that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Li(6)O5 square pyramid, corners with four equivalent Li(7)O5 square pyramids,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 82-86°. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(4)O6 octahedra, corners with four equivalent Ti(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  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, edges with two equivalent Li(7)O5 square pyramids, and edges with two equivalent Li(8)O5 square pyramids. The corner-sharing octahedral tilt angles range from 3-11°. In the second Ti site, Ti(2) is bonded to one O(2), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra, corners with four equivalent Ti(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  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, edges with two equivalent Li(7)O5 square pyramids, and edges with two equivalent Li(8)O5 square pyramids. The corner-sharing octahedral tilt angles range from 2-11°. In the third Ti site, Ti(3) is bonded to one O(12), one O(13), one O(14), one O(15), one O(16), and one O(2) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with four equivalent Ti(4)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  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, edges with two equivalent Li(5)O5 square pyramids, and edges with two equivalent Li(6)O5 square pyramids. The corner-sharing octahedral tilt angles range from 2-13°. In the fourth Ti site, Ti(4) is bonded to one O(1), one O(11), one O(13), one O(14), one O(15), and one O(16) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with four equivalent Ti(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  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, edges with two equivalent Li(5)O5 square pyramids, and edges with two equivalent Li(6)O5 square pyramids. The corner-sharing octahedral tilt angles range from 3-13°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(14), one O(2), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with four equivalent Fe(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(5)O5 square pyramid,  an edgeedge with one Li(6)O5 square pyramid,  an edgeedge with one Li(7)O5 square pyramid, and  an edgeedge with one Li(8)O5 square pyramid. The corner-sharing octahedral tilt angles range from 0-7°. In the second Fe site, Fe(2) is bonded to one O(11), one O(12), one O(15), one O(3), one O(4), and one O(8) atom to form distorted FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, corners with four equivalent Fe(4)O6 octahedra,  a cornercorner with one Li(5)O5 square pyramid,  a cornercorner with one Li(6)O5 square pyramid,  a cornercorner with one Li(7)O5 square pyramid,  a cornercorner with one Li(8)O5 square pyramid,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-21°. In the third Fe site, Fe(3) is bonded to one O(1), one O(10), one O(13), one O(2), one O(7), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(5)O5 square pyramid,  an edgeedge with one Li(6)O5 square pyramid,  an edgeedge with one Li(7)O5 square pyramid, and  an edgeedge with one Li(8)O5 square pyramid. The corner-sharing octahedral tilt angles range from 0-7°. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(12), one O(16), one O(3), one O(4), and one O(7) atom to form distorted FeO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra,  a cornercorner with one Li(5)O5 square pyramid,  a cornercorner with one Li(6)O5 square pyramid,  a cornercorner with one Li(7)O5 square pyramid,  a cornercorner with one Li(8)O5 square pyramid,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-21°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Ti(1), one Ti(4), one Fe(1), and one Fe(3) atom to form OLi2Ti2Fe2 octahedra that share corners with four equivalent O(2)Li2Ti2Fe2 octahedra,  a cornercorner with one O(11)Li2TiFe2 trigonal bipyramid,  a cornercorner with one O(3)Li2TiFe2 trigonal bipyramid,  an edgeedge with one O(7)Li2Ti2Fe2 octahedra,  an edgeedge with one O(8)Li2Ti2Fe2 octahedra,  an edgeedge with one O(13)Li3Ti2Fe octahedra,  an edgeedge with one O(14)Li3Ti2Fe octahedra,  an edgeedge with one O(15)Li3Ti2Fe octahedra,  an edgeedge with one O(16)Li3Ti2Fe octahedra,  an edgeedge with one O(5)Li4Ti2 octahedra,  an edgeedge with one O(6)Li4Ti2 octahedra, edges with two equivalent O(10)Li4Fe2 octahedra, and edges with two equivalent O(9)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Ti(2), one Ti(3), one Fe(1), and one Fe(3) atom to form OLi2Ti2Fe2 octahedra that share corners with four equivalent O(1)Li2Ti2Fe2 octahedra,  a cornercorner with one O(12)Li2TiFe2 trigonal bipyramid,  a cornercorner with one O(4)Li2TiFe2 trigonal bipyramid,  an edgeedge with one O(7)Li2Ti2Fe2 octahedra,  an edgeedge with one O(8)Li2Ti2Fe2 octahedra,  an edgeedge with one O(13)Li3Ti2Fe octahedra,  an edgeedge with one O(14)Li3Ti2Fe octahedra,  an edgeedge with one O(15)Li3Ti2Fe octahedra,  an edgeedge with one O(16)Li3Ti2Fe octahedra,  an edgeedge with one O(5)Li4Ti2 octahedra,  an edgeedge with one O(6)Li4Ti2 octahedra, edges with two equivalent O(10)Li4Fe2 octahedra, and edges with two equivalent O(9)Li4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. In the third O site, O(3) is bonded to one Li(3), one Li(4), one Ti(1), one Fe(2), and one Fe(4) atom to form distorted OLi2TiFe2 trigonal bipyramids that share  a cornercorner with one O(1)Li2Ti2Fe2 octahedra,  a cornercorner with one O(13)Li3Ti2Fe octahedra,  a cornercorner with one O(14)Li3Ti2Fe octahedra,  a cornercorner with one O(15)Li3Ti2Fe octahedra,  a cornercorner with one O(16)Li3Ti2Fe octahedra, corners with four equivalent O(4)Li2TiFe2 trigonal bipyramids,  an edgeedge with one O(7)Li2Ti2Fe2 octahedra,  an edgeedge with one O(8)Li2Ti2Fe2 octahedra,  an edgeedge with one O(5)Li4Ti2 octahedra,  an edgeedge with one O(6)Li4Ti2 octahedra, edges with two equivalent O(11)Li2TiFe2 trigonal bipyramids, and edges with two equivalent O(12)Li2TiFe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 12-82°. In the fourth O site, O(4) is bonded to one Li(3), one Li(4), one Ti(2), one Fe(2), and one Fe(4) atom to form distorted OLi2TiFe2 trigonal bipyramids that share  a cornercorner with one O(2)Li2Ti2Fe2 octahedra,  a cornercorner with one O(13)Li3Ti2Fe octahedra,  a cornercorner with one O(14)Li3Ti2Fe octahedra,  a cornercorner with one O(15)Li3Ti2Fe octahedra,  a cornercorner with one O(16)Li3Ti2Fe octahedra, corners with four equivalent O(3)Li2TiFe2 trigonal bipyramids,  an edgeedge with one O(7)Li2Ti2Fe2 octahedra,  an edgeedge with one O(8)Li2Ti2Fe2 octahedra,  an edgeedge with one O(5)Li4Ti2 octahedra,  an edgeedge with one O(6)Li4Ti2 octahedra, edges with two equivalent O(11)Li2TiFe2 trigonal bipyramids, and edges with two equivalent O(12)Li2TiFe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 11-80°. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one Li(7), one Li(8), one Ti(1), and one Ti(2) atom to form OLi4Ti2 octahedra that share  a cornercorner with one O(14)Li3Ti2Fe octahedra,  a cornercorner with one O(15)Li3Ti2Fe octahedra, corners with four equivalent O(6)Li4Ti2 octahedra,  a cornercorner with one O(11)Li2TiFe2 trigonal bipyramid,  a cornercorner with one O(12)Li2TiFe2 trigonal bipyramid,  an edgeedge with one O(1)Li2Ti2Fe2 octahedra,  an edgeedge with one O(2)Li2Ti2Fe2 octahedra,  an edgeedge with one O(10)Li4Fe2 octahedra,  an edgeedge with one O(9)Li4Fe2 octahedra, edges with two equivalent O(7)Li2Ti2Fe2 octahedra, edges with two equivalent O(8)Li2Ti2Fe2 octahedra,  an edgeedge with one O(3)Li2TiFe2 trigonal bipyramid, and  an edgeedge with one O(4)Li2TiFe2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 1-12°. In the sixth O site, O(6) is bonded to one Li(2), one Li(4), one Li(7), one Li(8), one Ti(1), and one Ti(2) atom to form OLi4Ti2 octahedra that share  a cornercorner with one O(13)Li3Ti2Fe octahedra,  a cornercorner with one O(16)Li3Ti2Fe octahedra, corners with four equivalent O(5)Li4Ti2 octahedra,  a cornercorner with one O(11)Li2TiFe2 trigonal bipyramid,  a cornercorner with one O(12)Li2TiFe2 trigonal bipyramid,  an edgeedge with one O(1)Li2Ti2Fe2 octahedra,  an edgeedge with one O(2)Li2Ti2Fe2 octahedra,  an edgeedge with one O(10)Li4Fe2 octahedra,  an edgeedge with one O(9)Li4Fe2 octahedra, edges with two equivalent O(7)Li2Ti2Fe2 octahedra, edges with two equivalent O(8)Li2Ti2Fe2 octahedra,  an edgeedge with one O(3)Li2TiFe2 trigonal bipyramid, and  an edgeedge with one O(4)Li2TiFe2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 1-12°. In the seventh O site, O(7) is bonded to one Li(7), one Li(8), one Ti(1), one Ti(2), one Fe(3), and one Fe(4) atom to form distorted OLi2Ti2Fe2 octahedra that share  a cornercorner with one O(13)Li3Ti2Fe octahedra,  a cornercorner with one O(16)Li3Ti2Fe octahedra, corners with four equivalent O(8)Li2Ti2Fe2 octahedra,  a cornercorner with one O(11)Li2TiFe2 trigonal bipyramid,  a cornercorner with one O(12)Li2TiFe2 trigonal bipyramid,  an edgeedge with one O(1)Li2Ti2Fe2 octahedra,  an edgeedge with one O(2)Li2Ti2Fe2 octahedra,  an edgeedge with one O(10)Li4Fe2 octahedra,  an edgeedge with one O(9)Li4Fe2 octahedra, edges with two equivalent O(5)Li4Ti2 octahedra, edges with two equivalent O(6)Li4Ti2 octahedra,  an edgeedge with one O(3)Li2TiFe2 trigonal bipyramid, and  an edgeedge with one O(4)Li2TiFe2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 0-19°. In the eighth O site, O(8) is bonded to one Li(7), one Li(8), one Ti(1), one Ti(2), one Fe(1), and one Fe(2) atom to form distorted OLi2Ti2Fe2 octahedra that share  a cornercorner with one O(14)Li3Ti2Fe octahedra,  a cornercorner with one O(15)Li3Ti2Fe octahedra, corners with four equivalent O(7)Li2Ti2Fe2 octahedra,  a cornercorner with one O(11)Li2TiFe2 trigonal bipyramid,  a cornercorner with one O(12)Li2TiFe2 trigonal bipyramid,  an edgeedge with one O(1)Li2Ti2Fe2 octahedra,  an edgeedge with one O(2)Li2Ti2Fe2 octahedra,  an edgeedge with one O(10)Li4Fe2 octahedra,  an edgeedge with one O(9)Li4Fe2 octahedra, edges with two equivalent O(5)Li4Ti2 octahedra, edges with two equivalent O(6)Li4Ti2 octahedra,  an edgeedge with one O(3)Li2TiFe2 trigonal bipyramid, and  an edgeedge with one O(4)Li2TiFe2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 0-19°. In the ninth O site, O(9) is bonded to one Li(1), one Li(2), one Li(5), one Li(7), one Fe(1), and one Fe(3) atom to form OLi4Fe2 octahedra that share corners with four equivalent O(10)Li4Fe2 octahedra,  an edgeedge with one O(7)Li2Ti2Fe2 octahedra,  an edgeedge with one O(8)Li2Ti2Fe2 octahedra,  an edgeedge with one O(13)Li3Ti2Fe octahedra,  an edgeedge with one O(14)Li3Ti2Fe octahedra,  an edgeedge with one O(15)Li3Ti2Fe octahedra,  an edgeedge with one O(16)Li3Ti2Fe octahedra,  an edgeedge with one O(5)Li4Ti2 octahedra,  an edgeedge with one O(6)Li4Ti2 octahedra, edges with two equivalent O(1)Li2Ti2Fe2 octahedra, and edges with two equivalent O(2)Li2Ti2Fe2 octahedra. The corner-sharing octahedra are not tilted. In the tenth O site, O(10) is bonded to one Li(1), one Li(2), one Li(6), one Li(8), one Fe(1), and one Fe(3) atom to form OLi4Fe2 octahedra that share corners with four equivalent O(9)Li4Fe2 octahedra,  an edgeedge with one O(7)Li2Ti2Fe2 octahedra,  an edgeedge with one O(8)Li2Ti2Fe2 octahedra,  an edgeedge with one O(13)Li3Ti2Fe octahedra,  an edgeedge with one O(14)Li3Ti2Fe octahedra,  an edgeedge with one O(15)Li3Ti2Fe octahedra,  an edgeedge with one O(16)Li3Ti2Fe octahedra,  an edgeedge with one O(5)Li4Ti2 octahedra,  an edgeedge with one O(6)Li4Ti2 octahedra, edges with two equivalent O(1)Li2Ti2Fe2 octahedra, and edges with two equivalent O(2)Li2Ti2Fe2 octahedra. The corner-sharing octahedra are not tilted. In the eleventh O site, O(11) is bonded to one Li(3), one Li(4), one Ti(4), one Fe(2), and one Fe(4) atom to form OLi2TiFe2 trigonal bipyramids that share  a cornercorner with one O(1)Li2Ti2Fe2 octahedra,  a cornercorner with one O(7)Li2Ti2Fe2 octahedra,  a cornercorner with one O(8)Li2Ti2Fe2 octahedra,  a cornercorner with one O(5)Li4Ti2 octahedra,  a cornercorner with one O(6)Li4Ti2 octahedra, corners with four equivalent O(12)Li2TiFe2 trigonal bipyramids,  an edgeedge with one O(13)Li3Ti2Fe octahedra,  an edgeedge with one O(14)Li3Ti2Fe octahedra,  an edgeedge with one O(15)Li3Ti2Fe octahedra,  an edgeedge with one O(16)Li3Ti2Fe octahedra, edges with two equivalent O(3)Li2TiFe2 trigonal bipyramids, and edges with two equivalent O(4)Li2TiFe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 14-82°. In the twelfth O site, O(12) is bonded to one Li(3), one Li(4), one Ti(3), one Fe(2), and one Fe(4) atom to form OLi2TiFe2 trigonal bipyramids that share  a cornercorner with one O(2)Li2Ti2Fe2 octahedra,  a cornercorner with one O(7)Li2Ti2Fe2 octahedra,  a cornercorner with one O(8)Li2Ti2Fe2 octahedra,  a cornercorner with one O(5)Li4Ti2 octahedra,  a cornercorner with one O(6)Li4Ti2 octahedra, corners with four equivalent O(11)Li2TiFe2 trigonal bipyramids,  an edgeedge with one O(13)Li3Ti2Fe octahedra,  an edgeedge with one O(14)Li3Ti2Fe octahedra,  an edgeedge with one O(15)Li3Ti2Fe octahedra,  an edgeedge with one O(16)Li3Ti2Fe octahedra, edges with two equivalent O(3)Li2TiFe2 trigonal bipyramids, and edges with two equivalent O(4)Li2TiFe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 13-82°. In the thirteenth O site, O(13) is bonded to one Li(4), one Li(5), one Li(6), one Ti(3), one Ti(4), and one Fe(3) atom to form distorted OLi3Ti2Fe octahedra that share  a cornercorner with one O(7)Li2Ti2Fe2 octahedra,  a cornercorner with one O(6)Li4Ti2 octahedra, corners with four equivalent O(14)Li3Ti2Fe octahedra,  a cornercorner with one O(3)Li2TiFe2 trigonal bipyramid,  a cornercorner with one O(4)Li2TiFe2 trigonal bipyramid,  an edgeedge with one O(1)Li2Ti2Fe2 octahedra,  an edgeedge with one O(2)Li2Ti2Fe2 octahedra,  an edgeedge with one O(10)Li4Fe2 octahedra,  an edgeedge with one O(9)Li4Fe2 octahedra, edges with two equivalent O(15)Li3Ti2Fe octahedra, edges with two equivalent O(16)Li3Ti2Fe octahedra,  an edgeedge with one O(11)Li2TiFe2 trigonal bipyramid, and  an edgeedge with one O(12)Li2TiFe2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 0-20°. In the fourteenth O site, O(14) is bonded to one Li(3), one Li(5), one Li(6), one Ti(3), one Ti(4), and one Fe(1) atom to form distorted OLi3Ti2Fe octahedra that share  a cornercorner with one O(8)Li2Ti2Fe2 octahedra,  a cornercorner with one O(5)Li4Ti2 octahedra, corners with four equivalent O(13)Li3Ti2Fe octahedra,  a cornercorner with one O(3)Li2TiFe2 trigonal bipyramid,  a cornercorner with one O(4)Li2TiFe2 trigonal bipyramid,  an edgeedge with one O(1)Li2Ti2Fe2 octahedra,  an edgeedge with one O(2)Li2Ti2Fe2 octahedra,  an edgeedge with one O(10)Li4Fe2 octahedra,  an edgeedge with one O(9)Li4Fe2 octahedra, edges with two equivalent O(15)Li3Ti2Fe octahedra, edges with two equivalent O(16)Li3Ti2Fe octahedra,  an edgeedge with one O(11)Li2TiFe2 trigonal bipyramid, and  an edgeedge with one O(12)Li2TiFe2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 0-20°. In the fifteenth O site, O(15) is bonded to one Li(1), one Li(5), one Li(6), one Ti(3), one Ti(4), and one Fe(2) atom to form OLi3Ti2Fe octahedra that share  a cornercorner with one O(8)Li2Ti2Fe2 octahedra,  a cornercorner with one O(5)Li4Ti2 octahedra, corners with four equivalent O(16)Li3Ti2Fe octahedra,  a cornercorner with one O(3)Li2TiFe2 trigonal bipyramid,  a cornercorner with one O(4)Li2TiFe2 trigonal bipyramid,  an edgeedge with one O(1)Li2Ti2Fe2 octahedra,  an edgeedge with one O(2)Li2Ti2Fe2 octahedra,  an edgeedge with one O(10)Li4Fe2 octahedra,  an edgeedge with one O(9)Li4Fe2 octahedra, edges with two equivalent O(13)Li3Ti2Fe octahedra, edges with two equivalent O(14)Li3Ti2Fe octahedra,  an edgeedge with one O(11)Li2TiFe2 trigonal bipyramid, and  an edgeedge with one O(12)Li2TiFe2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 1-13°. In the sixteenth O site, O(16) is bonded to one Li(2), one Li(5), one Li(6), one Ti(3), one Ti(4), and one Fe(4) atom to form OLi3Ti2Fe octahedra that share  a cornercorner with one O(7)Li2Ti2Fe2 octahedra,  a cornercorner with one O(6)Li4Ti2 octahedra, corners with four equivalent O(15)Li3Ti2Fe octahedra,  a cornercorner with one O(3)Li2TiFe2 trigonal bipyramid,  a cornercorner with one O(4)Li2TiFe2 trigonal bipyramid,  an edgeedge with one O(1)Li2Ti2Fe2 octahedra,  an edgeedge with one O(2)Li2Ti2Fe2 octahedra,  an edgeedge with one O(10)Li4Fe2 octahedra,  an edgeedge with one O(9)Li4Fe2 octahedra, edges with two equivalent O(13)Li3Ti2Fe octahedra, edges with two equivalent O(14)Li3Ti2Fe octahedra,  an edgeedge with one O(11)Li2TiFe2 trigonal bipyramid, and  an edgeedge with one O(12)Li2TiFe2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 1-13°. is represented by the CIF card [CIF]
data_Li2TiFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.011
_cell_length_b   4.316
_cell_length_c   9.268
_cell_angle_alpha   103.050
_cell_angle_beta   102.341
_cell_angle_gamma   89.807
_symmetry_Int_Tables_number   1
_cell_volume   152.499
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Fe  Fe0  1  0.127  0.625  0.251  1.0
  Fe  Fe1  1  0.379  0.874  0.753  1.0
  Li  Li2  1  0.627  0.124  0.252  1.0
  Li  Li3  1  0.880  0.386  0.756  1.0
  Li  Li4  1  0.521  0.535  0.032  1.0
  Li  Li5  1  0.732  0.719  0.470  1.0
  O  O6  1  0.125  0.123  0.247  1.0
  O  O7  1  0.360  0.357  0.710  1.0
  O  O8  1  0.758  0.250  0.491  1.0
  O  O9  1  0.251  0.777  0.502  1.0
  O  O10  1  0.627  0.625  0.252  1.0
  O  O11  1  0.899  0.887  0.795  1.0
  O  O12  1  0.004  0.472  0.001  1.0
  O  O13  1  0.504  0.000  0.010  1.0
  Ti  Ti14  1  0.226  0.210  0.499  1.0
  Ti  Ti15  1  0.019  0.054  0.012  1.0
[/CIF]
.