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(16), one O(4), one O(9), and two equivalent O(5) atoms to form distorted LiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(5)O5 square pyramids,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra,  an edgeedge with one Li(6)O5 square pyramid, and  an edgeedge with one Li(7)O5 square pyramid. The corner-sharing octahedral tilt angles range from 0-19°. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(13), one O(2), and two equivalent O(6) atoms to form LiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(6)O5 square pyramids,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra,  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 2-18°. In the third Li site, Li(3) is bonded to one O(11), one O(14), one O(2), one O(3), and two equivalent O(7) atoms to form LiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(7)O5 square pyramids,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra,  an edgeedge with one Li(5)O5 square pyramid, and  an edgeedge with one Li(8)O5 square pyramid. The corner-sharing octahedral tilt angles range from 1-19°. In the fourth Li site, Li(4) is bonded to one O(12), one O(15), one O(3), one O(4), and two equivalent O(8) atoms to form LiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(8)O5 square pyramids,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, edges with two equivalent Ti(4)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra,  an edgeedge with one Li(5)O5 square pyramid, and  an edgeedge with one Li(6)O5 square pyramid. The corner-sharing octahedral tilt angles range from 1-20°. In the fifth Li site, Li(5) is bonded to one O(11), one O(12), one O(3), and two equivalent O(16) atoms to form distorted LiO5 square pyramids that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Li(1)O6 octahedra,  a cornercorner with one Li(6)O5 square pyramid,  a cornercorner with one Li(8)O5 square pyramid, corners with two equivalent Li(5)O5 square pyramids,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, edges with two equivalent Ti(4)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-80°. In the sixth Li site, Li(6) is bonded to one O(12), one O(4), one O(9), and two equivalent O(13) atoms to form distorted LiO5 square pyramids that share  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  a cornercorner with one Li(5)O5 square pyramid,  a cornercorner with one Li(7)O5 square pyramid, corners with two equivalent Li(6)O5 square pyramids,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(4)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-82°. In the seventh Li site, Li(7) is bonded to one O(1), one O(10), one O(9), and two equivalent O(14) atoms to form LiO5 square pyramids that share  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Li(3)O6 octahedra,  a cornercorner with one Li(6)O5 square pyramid,  a cornercorner with one Li(8)O5 square pyramid, corners with two equivalent Li(7)O5 square pyramids,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-81°. In the eighth Li site, Li(8) is bonded to one O(10), one O(11), one O(2), and two equivalent O(15) atoms to form LiO5 square pyramids that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Li(4)O6 octahedra,  a cornercorner with one Li(5)O5 square pyramid,  a cornercorner with one Li(7)O5 square pyramid, corners with two equivalent Li(8)O5 square pyramids,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-82°. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(13), one O(14), one O(2), one O(5), and two equivalent O(9) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(4)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra,  a cornercorner with one Li(8)O5 square pyramid,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(6)O5 square pyramids, and edges with two equivalent Li(7)O5 square pyramids. The corner-sharing octahedral tilt angles range from 3-12°. In the second Ti site, Ti(2) is bonded to one O(14), one O(15), one O(3), one O(6), and two equivalent O(10) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra,  a cornercorner with one Li(5)O5 square pyramid,  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, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(3)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 3-5°. In the third Ti site, Ti(3) is bonded to one O(15), one O(16), one O(4), one O(7), and two equivalent O(11) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(4)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra,  a cornercorner with one Li(6)O5 square pyramid,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, edges with two equivalent Li(5)O5 square pyramids, and edges with two equivalent Li(8)O5 square pyramids. The corner-sharing octahedral tilt angles range from 3-13°. In the fourth Ti site, Ti(4) is bonded to one O(1), one O(13), one O(16), one O(8), and two equivalent O(12) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra,  a cornercorner with one Li(7)O5 square pyramid,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Fe(1)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 5-13°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(14), one O(5), one O(6), and two equivalent O(1) atoms to form distorted FeO6 octahedra 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, corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(5)O5 square pyramid,  a cornercorner with one Li(6)O5 square pyramid,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(4)O6 octahedra, and edges with two equivalent Li(7)O5 square pyramids. The corner-sharing octahedral tilt angles range from 1-23°. In the second Fe site, Fe(2) is bonded to one O(15), one O(6), one O(7), one O(9), and two equivalent O(2) atoms to form distorted FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one Li(6)O5 square pyramid,  a cornercorner with one Li(7)O5 square pyramid,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Li(8)O5 square pyramids. The corner-sharing octahedral tilt angles range from 1-23°. In the third Fe site, Fe(3) is bonded to one O(10), one O(16), one O(7), one O(8), and two equivalent O(3) atoms to form distorted FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one Li(7)O5 square pyramid,  a cornercorner with one Li(8)O5 square pyramid,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Li(5)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-23°. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(13), one O(5), one O(8), and two equivalent O(4) atoms to form distorted FeO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra,  a cornercorner with one Li(5)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(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent Li(6)O5 square pyramids. The corner-sharing octahedral tilt angles range from 2-23°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(7), one Ti(4), and two equivalent Fe(1) atoms to form OLi3TiFe2 octahedra that share  a cornercorner with one O(2)Li3TiFe2 octahedra,  a cornercorner with one O(4)Li3TiFe2 octahedra, corners with two equivalent O(1)Li3TiFe2 octahedra,  a cornercorner with one O(8)Li2TiFe2 trigonal bipyramid,  an edgeedge with one O(10)Li3Ti2Fe octahedra,  an edgeedge with one O(13)Li3Ti2Fe octahedra,  an edgeedge with one O(16)Li3Ti2Fe octahedra,  an edgeedge with one O(9)Li3Ti2Fe octahedra, edges with two equivalent O(12)Li3Ti2Fe octahedra, edges with two equivalent O(14)Li3Ti2Fe octahedra, edges with two equivalent O(5)Li2TiFe2 trigonal bipyramids, and edges with two equivalent O(6)Li2TiFe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 11-14°. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Li(8), one Ti(1), and two equivalent Fe(2) atoms to form OLi3TiFe2 octahedra that share  a cornercorner with one O(1)Li3TiFe2 octahedra,  a cornercorner with one O(3)Li3TiFe2 octahedra, corners with two equivalent O(2)Li3TiFe2 octahedra,  a cornercorner with one O(5)Li2TiFe2 trigonal bipyramid,  an edgeedge with one O(10)Li3Ti2Fe octahedra,  an edgeedge with one O(11)Li3Ti2Fe octahedra,  an edgeedge with one O(13)Li3Ti2Fe octahedra,  an edgeedge with one O(14)Li3Ti2Fe octahedra, edges with two equivalent O(15)Li3Ti2Fe octahedra, edges with two equivalent O(9)Li3Ti2Fe octahedra, edges with two equivalent O(6)Li2TiFe2 trigonal bipyramids, and edges with two equivalent O(7)Li2TiFe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 10-14°. In the third O site, O(3) is bonded to one Li(3), one Li(4), one Li(5), one Ti(2), and two equivalent Fe(3) atoms to form OLi3TiFe2 octahedra that share  a cornercorner with one O(2)Li3TiFe2 octahedra,  a cornercorner with one O(4)Li3TiFe2 octahedra, corners with two equivalent O(3)Li3TiFe2 octahedra,  a cornercorner with one O(6)Li2TiFe2 trigonal bipyramid,  an edgeedge with one O(11)Li3Ti2Fe octahedra,  an edgeedge with one O(12)Li3Ti2Fe octahedra,  an edgeedge with one O(14)Li3Ti2Fe octahedra,  an edgeedge with one O(15)Li3Ti2Fe octahedra, edges with two equivalent O(10)Li3Ti2Fe octahedra, edges with two equivalent O(16)Li3Ti2Fe octahedra, edges with two equivalent O(7)Li2TiFe2 trigonal bipyramids, and edges with two equivalent O(8)Li2TiFe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 10-13°. In the fourth O site, O(4) is bonded to one Li(1), one Li(4), one Li(6), one Ti(3), and two equivalent Fe(4) atoms to form OLi3TiFe2 octahedra that share  a cornercorner with one O(1)Li3TiFe2 octahedra,  a cornercorner with one O(3)Li3TiFe2 octahedra, corners with two equivalent O(4)Li3TiFe2 octahedra,  a cornercorner with one O(7)Li2TiFe2 trigonal bipyramid,  an edgeedge with one O(12)Li3Ti2Fe octahedra,  an edgeedge with one O(15)Li3Ti2Fe octahedra,  an edgeedge with one O(16)Li3Ti2Fe octahedra,  an edgeedge with one O(9)Li3Ti2Fe octahedra, edges with two equivalent O(11)Li3Ti2Fe octahedra, edges with two equivalent O(13)Li3Ti2Fe octahedra, edges with two equivalent O(5)Li2TiFe2 trigonal bipyramids, and edges with two equivalent O(8)Li2TiFe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 10-14°. In the fifth O site, O(5) is bonded to two equivalent Li(1), one Ti(1), one Fe(1), and one Fe(4) atom to form OLi2TiFe2 trigonal bipyramids that share  a cornercorner with one O(11)Li3Ti2Fe octahedra,  a cornercorner with one O(12)Li3Ti2Fe octahedra,  a cornercorner with one O(2)Li3TiFe2 octahedra, corners with two equivalent O(16)Li3Ti2Fe octahedra,  a cornercorner with one O(6)Li2TiFe2 trigonal bipyramid,  a cornercorner with one O(8)Li2TiFe2 trigonal bipyramid, corners with two equivalent O(5)Li2TiFe2 trigonal bipyramids,  an edgeedge with one O(13)Li3Ti2Fe octahedra,  an edgeedge with one O(14)Li3Ti2Fe octahedra, edges with two equivalent O(9)Li3Ti2Fe octahedra, edges with two equivalent O(1)Li3TiFe2 octahedra, and edges with two equivalent O(4)Li3TiFe2 octahedra. The corner-sharing octahedral tilt angles range from 16-81°. In the sixth O site, O(6) is bonded to two equivalent Li(2), one Ti(2), one Fe(1), and one Fe(2) atom to form OLi2TiFe2 trigonal bipyramids that share  a cornercorner with one O(12)Li3Ti2Fe octahedra,  a cornercorner with one O(9)Li3Ti2Fe octahedra,  a cornercorner with one O(3)Li3TiFe2 octahedra, corners with two equivalent O(13)Li3Ti2Fe octahedra,  a cornercorner with one O(5)Li2TiFe2 trigonal bipyramid,  a cornercorner with one O(7)Li2TiFe2 trigonal bipyramid, corners with two equivalent O(6)Li2TiFe2 trigonal bipyramids,  an edgeedge with one O(14)Li3Ti2Fe octahedra,  an edgeedge with one O(15)Li3Ti2Fe octahedra, edges with two equivalent O(10)Li3Ti2Fe octahedra, edges with two equivalent O(1)Li3TiFe2 octahedra, and edges with two equivalent O(2)Li3TiFe2 octahedra. The corner-sharing octahedral tilt angles range from 14-83°. In the seventh O site, O(7) is bonded to two equivalent Li(3), one Ti(3), one Fe(2), and one Fe(3) atom to form OLi2TiFe2 trigonal bipyramids that share  a cornercorner with one O(10)Li3Ti2Fe octahedra,  a cornercorner with one O(9)Li3Ti2Fe octahedra,  a cornercorner with one O(4)Li3TiFe2 octahedra, corners with two equivalent O(14)Li3Ti2Fe octahedra,  a cornercorner with one O(6)Li2TiFe2 trigonal bipyramid,  a cornercorner with one O(8)Li2TiFe2 trigonal bipyramid, corners with two equivalent O(7)Li2TiFe2 trigonal bipyramids,  an edgeedge with one O(15)Li3Ti2Fe octahedra,  an edgeedge with one O(16)Li3Ti2Fe octahedra, edges with two equivalent O(11)Li3Ti2Fe octahedra, edges with two equivalent O(2)Li3TiFe2 octahedra, and edges with two equivalent O(3)Li3TiFe2 octahedra. The corner-sharing octahedral tilt angles range from 16-81°. In the eighth O site, O(8) is bonded to two equivalent Li(4), one Ti(4), one Fe(3), and one Fe(4) atom to form OLi2TiFe2 trigonal bipyramids that share  a cornercorner with one O(10)Li3Ti2Fe octahedra,  a cornercorner with one O(11)Li3Ti2Fe octahedra,  a cornercorner with one O(1)Li3TiFe2 octahedra, corners with two equivalent O(15)Li3Ti2Fe octahedra,  a cornercorner with one O(5)Li2TiFe2 trigonal bipyramid,  a cornercorner with one O(7)Li2TiFe2 trigonal bipyramid, corners with two equivalent O(8)Li2TiFe2 trigonal bipyramids,  an edgeedge with one O(13)Li3Ti2Fe octahedra,  an edgeedge with one O(16)Li3Ti2Fe octahedra, edges with two equivalent O(12)Li3Ti2Fe octahedra, edges with two equivalent O(3)Li3TiFe2 octahedra, and edges with two equivalent O(4)Li3TiFe2 octahedra. The corner-sharing octahedral tilt angles range from 16-81°. In the ninth O site, O(9) is bonded to one Li(1), one Li(6), one Li(7), two equivalent Ti(1), and one Fe(2) atom to form distorted OLi3Ti2Fe octahedra that share  a cornercorner with one O(10)Li3Ti2Fe octahedra,  a cornercorner with one O(12)Li3Ti2Fe octahedra,  a cornercorner with one O(15)Li3Ti2Fe octahedra,  a cornercorner with one O(16)Li3Ti2Fe octahedra, corners with two equivalent O(9)Li3Ti2Fe octahedra,  a cornercorner with one O(6)Li2TiFe2 trigonal bipyramid,  a cornercorner with one O(7)Li2TiFe2 trigonal bipyramid,  an edgeedge with one O(1)Li3TiFe2 octahedra,  an edgeedge with one O(4)Li3TiFe2 octahedra, edges with two equivalent O(13)Li3Ti2Fe octahedra, edges with two equivalent O(14)Li3Ti2Fe octahedra, edges with two equivalent O(2)Li3TiFe2 octahedra, and edges with two equivalent O(5)Li2TiFe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 2-22°. In the tenth O site, O(10) is bonded to one Li(2), one Li(7), one Li(8), two equivalent Ti(2), and one Fe(3) atom to form distorted OLi3Ti2Fe octahedra that share  a cornercorner with one O(11)Li3Ti2Fe octahedra,  a cornercorner with one O(13)Li3Ti2Fe octahedra,  a cornercorner with one O(16)Li3Ti2Fe octahedra,  a cornercorner with one O(9)Li3Ti2Fe octahedra, corners with two equivalent O(10)Li3Ti2Fe octahedra,  a cornercorner with one O(7)Li2TiFe2 trigonal bipyramid,  a cornercorner with one O(8)Li2TiFe2 trigonal bipyramid,  an edgeedge with one O(1)Li3TiFe2 octahedra,  an edgeedge with one O(2)Li3TiFe2 octahedra, edges with two equivalent O(14)Li3Ti2Fe octahedra, edges with two equivalent O(15)Li3Ti2Fe octahedra, edges with two equivalent O(3)Li3TiFe2 octahedra, and edges with two equivalent O(6)Li2TiFe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 3-19°. In the eleventh O site, O(11) is bonded to one Li(3), one Li(5), one Li(8), two equivalent Ti(3), and one Fe(4) atom to form distorted OLi3Ti2Fe octahedra that share  a cornercorner with one O(10)Li3Ti2Fe octahedra,  a cornercorner with one O(12)Li3Ti2Fe octahedra,  a cornercorner with one O(13)Li3Ti2Fe octahedra,  a cornercorner with one O(14)Li3Ti2Fe octahedra, corners with two equivalent O(11)Li3Ti2Fe octahedra,  a cornercorner with one O(5)Li2TiFe2 trigonal bipyramid,  a cornercorner with one O(8)Li2TiFe2 trigonal bipyramid,  an edgeedge with one O(2)Li3TiFe2 octahedra,  an edgeedge with one O(3)Li3TiFe2 octahedra, edges with two equivalent O(15)Li3Ti2Fe octahedra, edges with two equivalent O(16)Li3Ti2Fe octahedra, edges with two equivalent O(4)Li3TiFe2 octahedra, and edges with two equivalent O(7)Li2TiFe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 2-24°. In the twelfth O site, O(12) is bonded to one Li(4), one Li(5), one Li(6), two equivalent Ti(4), and one Fe(1) atom to form distorted OLi3Ti2Fe octahedra that share  a cornercorner with one O(11)Li3Ti2Fe octahedra,  a cornercorner with one O(14)Li3Ti2Fe octahedra,  a cornercorner with one O(15)Li3Ti2Fe octahedra,  a cornercorner with one O(9)Li3Ti2Fe octahedra, corners with two equivalent O(12)Li3Ti2Fe octahedra,  a cornercorner with one O(5)Li2TiFe2 trigonal bipyramid,  a cornercorner with one O(6)Li2TiFe2 trigonal bipyramid,  an edgeedge with one O(3)Li3TiFe2 octahedra,  an edgeedge with one O(4)Li3TiFe2 octahedra, edges with two equivalent O(13)Li3Ti2Fe octahedra, edges with two equivalent O(16)Li3Ti2Fe octahedra, edges with two equivalent O(1)Li3TiFe2 octahedra, and edges with two equivalent O(8)Li2TiFe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 2-24°. In the thirteenth O site, O(13) is bonded to one Li(2), two equivalent Li(6), one Ti(1), one Ti(4), and one Fe(4) atom to form distorted OLi3Ti2Fe octahedra that share  a cornercorner with one O(10)Li3Ti2Fe octahedra,  a cornercorner with one O(11)Li3Ti2Fe octahedra,  a cornercorner with one O(14)Li3Ti2Fe octahedra,  a cornercorner with one O(16)Li3Ti2Fe octahedra, corners with two equivalent O(13)Li3Ti2Fe octahedra, corners with two equivalent O(6)Li2TiFe2 trigonal bipyramids,  an edgeedge with one O(1)Li3TiFe2 octahedra,  an edgeedge with one O(2)Li3TiFe2 octahedra, edges with two equivalent O(12)Li3Ti2Fe octahedra, edges with two equivalent O(9)Li3Ti2Fe octahedra, edges with two equivalent O(4)Li3TiFe2 octahedra,  an edgeedge with one O(5)Li2TiFe2 trigonal bipyramid, and  an edgeedge with one O(8)Li2TiFe2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 2-19°. In the fourteenth O site, O(14) is bonded to one Li(3), two equivalent Li(7), one Ti(1), one Ti(2), and one Fe(1) atom to form OLi3Ti2Fe octahedra that share  a cornercorner with one O(11)Li3Ti2Fe octahedra,  a cornercorner with one O(12)Li3Ti2Fe octahedra,  a cornercorner with one O(13)Li3Ti2Fe octahedra,  a cornercorner with one O(15)Li3Ti2Fe octahedra, corners with two equivalent O(14)Li3Ti2Fe octahedra, corners with two equivalent O(7)Li2TiFe2 trigonal bipyramids,  an edgeedge with one O(2)Li3TiFe2 octahedra,  an edgeedge with one O(3)Li3TiFe2 octahedra, edges with two equivalent O(10)Li3Ti2Fe octahedra, edges with two equivalent O(9)Li3Ti2Fe octahedra, edges with two equivalent O(1)Li3TiFe2 octahedra,  an edgeedge with one O(5)Li2TiFe2 trigonal bipyramid, and  an edgeedge with one O(6)Li2TiFe2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 2-18°. In the fifteenth O site, O(15) is bonded to one Li(4), two equivalent Li(8), one Ti(2), one Ti(3), and one Fe(2) atom to form OLi3Ti2Fe octahedra that share  a cornercorner with one O(12)Li3Ti2Fe octahedra,  a cornercorner with one O(14)Li3Ti2Fe octahedra,  a cornercorner with one O(16)Li3Ti2Fe octahedra,  a cornercorner with one O(9)Li3Ti2Fe octahedra, corners with two equivalent O(15)Li3Ti2Fe octahedra, corners with two equivalent O(8)Li2TiFe2 trigonal bipyramids,  an edgeedge with one O(3)Li3TiFe2 octahedra,  an edgeedge with one O(4)Li3TiFe2 octahedra, edges with two equivalent O(10)Li3Ti2Fe octahedra, edges with two equivalent O(11)Li3Ti2Fe octahedra, edges with two equivalent O(2)Li3TiFe2 octahedra,  an edgeedge with one O(6)Li2TiFe2 trigonal bipyramid, and  an edgeedge with one O(7)Li2TiFe2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 2-18°. In the sixteenth O site, O(16) is bonded to one Li(1), two equivalent Li(5), one Ti(3), one Ti(4), and one Fe(3) atom to form distorted OLi3Ti2Fe octahedra that share  a cornercorner with one O(10)Li3Ti2Fe octahedra,  a cornercorner with one O(13)Li3Ti2Fe octahedra,  a cornercorner with one O(15)Li3Ti2Fe octahedra,  a cornercorner with one O(9)Li3Ti2Fe octahedra, corners with two equivalent O(16)Li3Ti2Fe octahedra, corners with two equivalent O(5)Li2TiFe2 trigonal bipyramids,  an edgeedge with one O(1)Li3TiFe2 octahedra,  an edgeedge with one O(4)Li3TiFe2 octahedra, edges with two equivalent O(11)Li3Ti2Fe octahedra, edges with two equivalent O(12)Li3Ti2Fe octahedra, edges with two equivalent O(3)Li3TiFe2 octahedra,  an edgeedge with one O(7)Li2TiFe2 trigonal bipyramid, and  an edgeedge with one O(8)Li2TiFe2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 2-20°. is represented by the CIF card [CIF]
data_Li2TiFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.326
_cell_length_b   9.794
_cell_length_c   7.813
_cell_angle_alpha   101.845
_cell_angle_beta   73.802
_cell_angle_gamma   89.976
_symmetry_Int_Tables_number   1
_cell_volume   310.543
_cell_formula_units_Z   4
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
  Li  Li0  1  0.310  0.439  0.373  1.0
  Li  Li1  1  0.052  0.689  0.872  1.0
  Li  Li2  1  0.816  0.938  0.373  1.0
  Li  Li3  1  0.566  0.187  0.875  1.0
  Li  Li4  1  0.759  0.222  0.521  1.0
  Li  Li5  1  0.509  0.474  0.019  1.0
  Li  Li6  1  0.242  0.725  0.517  1.0
  Li  Li7  1  0.986  0.975  0.018  1.0
  Ti  Ti8  1  0.922  0.637  0.251  1.0
  Ti  Ti9  1  0.575  0.886  0.753  1.0
  Ti  Ti10  1  0.419  0.137  0.255  1.0
  Ti  Ti11  1  0.173  0.386  0.754  1.0
  Fe  Fe12  1  0.685  0.560  0.624  1.0
  Fe  Fe13  1  0.434  0.810  0.125  1.0
  Fe  Fe14  1  0.186  0.059  0.625  1.0
  Fe  Fe15  1  0.932  0.310  0.126  1.0
  O  O16  1  0.176  0.542  0.635  1.0
  O  O17  1  0.925  0.793  0.134  1.0
  O  O18  1  0.685  0.043  0.635  1.0
  O  O19  1  0.422  0.293  0.136  1.0
  O  O20  1  0.810  0.469  0.351  1.0
  O  O21  1  0.583  0.718  0.851  1.0
  O  O22  1  0.311  0.968  0.351  1.0
  O  O23  1  0.062  0.218  0.852  1.0
  O  O24  1  0.352  0.628  0.248  1.0
  O  O25  1  0.149  0.878  0.748  1.0
  O  O26  1  0.848  0.128  0.250  1.0
  O  O27  1  0.603  0.377  0.749  1.0
  O  O28  1  0.003  0.502  0.995  1.0
  O  O29  1  0.757  0.753  0.494  1.0
  O  O30  1  0.500  0.002  0.995  1.0
  O  O31  1  0.248  0.252  0.496  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(16), one O(4), one O(9), and two equivalent O(5) atoms to form distorted LiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(5)O5 square pyramids,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra,  an edgeedge with one Li(6)O5 square pyramid, and  an edgeedge with one Li(7)O5 square pyramid. The corner-sharing octahedral tilt angles range from 0-19°. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(13), one O(2), and two equivalent O(6) atoms to form LiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(6)O5 square pyramids,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra,  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 2-18°. In the third Li site, Li(3) is bonded to one O(11), one O(14), one O(2), one O(3), and two equivalent O(7) atoms to form LiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(7)O5 square pyramids,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra,  an edgeedge with one Li(5)O5 square pyramid, and  an edgeedge with one Li(8)O5 square pyramid. The corner-sharing octahedral tilt angles range from 1-19°. In the fourth Li site, Li(4) is bonded to one O(12), one O(15), one O(3), one O(4), and two equivalent O(8) atoms to form LiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(8)O5 square pyramids,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, edges with two equivalent Ti(4)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra,  an edgeedge with one Li(5)O5 square pyramid, and  an edgeedge with one Li(6)O5 square pyramid. The corner-sharing octahedral tilt angles range from 1-20°. In the fifth Li site, Li(5) is bonded to one O(11), one O(12), one O(3), and two equivalent O(16) atoms to form distorted LiO5 square pyramids that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Li(1)O6 octahedra,  a cornercorner with one Li(6)O5 square pyramid,  a cornercorner with one Li(8)O5 square pyramid, corners with two equivalent Li(5)O5 square pyramids,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, edges with two equivalent Ti(4)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-80°. In the sixth Li site, Li(6) is bonded to one O(12), one O(4), one O(9), and two equivalent O(13) atoms to form distorted LiO5 square pyramids that share  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  a cornercorner with one Li(5)O5 square pyramid,  a cornercorner with one Li(7)O5 square pyramid, corners with two equivalent Li(6)O5 square pyramids,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(4)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-82°. In the seventh Li site, Li(7) is bonded to one O(1), one O(10), one O(9), and two equivalent O(14) atoms to form LiO5 square pyramids that share  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Li(3)O6 octahedra,  a cornercorner with one Li(6)O5 square pyramid,  a cornercorner with one Li(8)O5 square pyramid, corners with two equivalent Li(7)O5 square pyramids,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-81°. In the eighth Li site, Li(8) is bonded to one O(10), one O(11), one O(2), and two equivalent O(15) atoms to form LiO5 square pyramids that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Li(4)O6 octahedra,  a cornercorner with one Li(5)O5 square pyramid,  a cornercorner with one Li(7)O5 square pyramid, corners with two equivalent Li(8)O5 square pyramids,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-82°. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(13), one O(14), one O(2), one O(5), and two equivalent O(9) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(4)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra,  a cornercorner with one Li(8)O5 square pyramid,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(6)O5 square pyramids, and edges with two equivalent Li(7)O5 square pyramids. The corner-sharing octahedral tilt angles range from 3-12°. In the second Ti site, Ti(2) is bonded to one O(14), one O(15), one O(3), one O(6), and two equivalent O(10) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra,  a cornercorner with one Li(5)O5 square pyramid,  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, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(3)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 3-5°. In the third Ti site, Ti(3) is bonded to one O(15), one O(16), one O(4), one O(7), and two equivalent O(11) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(4)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra,  a cornercorner with one Li(6)O5 square pyramid,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, edges with two equivalent Li(5)O5 square pyramids, and edges with two equivalent Li(8)O5 square pyramids. The corner-sharing octahedral tilt angles range from 3-13°. In the fourth Ti site, Ti(4) is bonded to one O(1), one O(13), one O(16), one O(8), and two equivalent O(12) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra,  a cornercorner with one Li(7)O5 square pyramid,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Fe(1)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 5-13°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(14), one O(5), one O(6), and two equivalent O(1) atoms to form distorted FeO6 octahedra 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, corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(5)O5 square pyramid,  a cornercorner with one Li(6)O5 square pyramid,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(4)O6 octahedra, and edges with two equivalent Li(7)O5 square pyramids. The corner-sharing octahedral tilt angles range from 1-23°. In the second Fe site, Fe(2) is bonded to one O(15), one O(6), one O(7), one O(9), and two equivalent O(2) atoms to form distorted FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one Li(6)O5 square pyramid,  a cornercorner with one Li(7)O5 square pyramid,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Li(8)O5 square pyramids. The corner-sharing octahedral tilt angles range from 1-23°. In the third Fe site, Fe(3) is bonded to one O(10), one O(16), one O(7), one O(8), and two equivalent O(3) atoms to form distorted FeO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one Li(7)O5 square pyramid,  a cornercorner with one Li(8)O5 square pyramid,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Li(5)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-23°. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(13), one O(5), one O(8), and two equivalent O(4) atoms to form distorted FeO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra,  a cornercorner with one Li(5)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(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent Li(6)O5 square pyramids. The corner-sharing octahedral tilt angles range from 2-23°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(7), one Ti(4), and two equivalent Fe(1) atoms to form OLi3TiFe2 octahedra that share  a cornercorner with one O(2)Li3TiFe2 octahedra,  a cornercorner with one O(4)Li3TiFe2 octahedra, corners with two equivalent O(1)Li3TiFe2 octahedra,  a cornercorner with one O(8)Li2TiFe2 trigonal bipyramid,  an edgeedge with one O(10)Li3Ti2Fe octahedra,  an edgeedge with one O(13)Li3Ti2Fe octahedra,  an edgeedge with one O(16)Li3Ti2Fe octahedra,  an edgeedge with one O(9)Li3Ti2Fe octahedra, edges with two equivalent O(12)Li3Ti2Fe octahedra, edges with two equivalent O(14)Li3Ti2Fe octahedra, edges with two equivalent O(5)Li2TiFe2 trigonal bipyramids, and edges with two equivalent O(6)Li2TiFe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 11-14°. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Li(8), one Ti(1), and two equivalent Fe(2) atoms to form OLi3TiFe2 octahedra that share  a cornercorner with one O(1)Li3TiFe2 octahedra,  a cornercorner with one O(3)Li3TiFe2 octahedra, corners with two equivalent O(2)Li3TiFe2 octahedra,  a cornercorner with one O(5)Li2TiFe2 trigonal bipyramid,  an edgeedge with one O(10)Li3Ti2Fe octahedra,  an edgeedge with one O(11)Li3Ti2Fe octahedra,  an edgeedge with one O(13)Li3Ti2Fe octahedra,  an edgeedge with one O(14)Li3Ti2Fe octahedra, edges with two equivalent O(15)Li3Ti2Fe octahedra, edges with two equivalent O(9)Li3Ti2Fe octahedra, edges with two equivalent O(6)Li2TiFe2 trigonal bipyramids, and edges with two equivalent O(7)Li2TiFe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 10-14°. In the third O site, O(3) is bonded to one Li(3), one Li(4), one Li(5), one Ti(2), and two equivalent Fe(3) atoms to form OLi3TiFe2 octahedra that share  a cornercorner with one O(2)Li3TiFe2 octahedra,  a cornercorner with one O(4)Li3TiFe2 octahedra, corners with two equivalent O(3)Li3TiFe2 octahedra,  a cornercorner with one O(6)Li2TiFe2 trigonal bipyramid,  an edgeedge with one O(11)Li3Ti2Fe octahedra,  an edgeedge with one O(12)Li3Ti2Fe octahedra,  an edgeedge with one O(14)Li3Ti2Fe octahedra,  an edgeedge with one O(15)Li3Ti2Fe octahedra, edges with two equivalent O(10)Li3Ti2Fe octahedra, edges with two equivalent O(16)Li3Ti2Fe octahedra, edges with two equivalent O(7)Li2TiFe2 trigonal bipyramids, and edges with two equivalent O(8)Li2TiFe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 10-13°. In the fourth O site, O(4) is bonded to one Li(1), one Li(4), one Li(6), one Ti(3), and two equivalent Fe(4) atoms to form OLi3TiFe2 octahedra that share  a cornercorner with one O(1)Li3TiFe2 octahedra,  a cornercorner with one O(3)Li3TiFe2 octahedra, corners with two equivalent O(4)Li3TiFe2 octahedra,  a cornercorner with one O(7)Li2TiFe2 trigonal bipyramid,  an edgeedge with one O(12)Li3Ti2Fe octahedra,  an edgeedge with one O(15)Li3Ti2Fe octahedra,  an edgeedge with one O(16)Li3Ti2Fe octahedra,  an edgeedge with one O(9)Li3Ti2Fe octahedra, edges with two equivalent O(11)Li3Ti2Fe octahedra, edges with two equivalent O(13)Li3Ti2Fe octahedra, edges with two equivalent O(5)Li2TiFe2 trigonal bipyramids, and edges with two equivalent O(8)Li2TiFe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 10-14°. In the fifth O site, O(5) is bonded to two equivalent Li(1), one Ti(1), one Fe(1), and one Fe(4) atom to form OLi2TiFe2 trigonal bipyramids that share  a cornercorner with one O(11)Li3Ti2Fe octahedra,  a cornercorner with one O(12)Li3Ti2Fe octahedra,  a cornercorner with one O(2)Li3TiFe2 octahedra, corners with two equivalent O(16)Li3Ti2Fe octahedra,  a cornercorner with one O(6)Li2TiFe2 trigonal bipyramid,  a cornercorner with one O(8)Li2TiFe2 trigonal bipyramid, corners with two equivalent O(5)Li2TiFe2 trigonal bipyramids,  an edgeedge with one O(13)Li3Ti2Fe octahedra,  an edgeedge with one O(14)Li3Ti2Fe octahedra, edges with two equivalent O(9)Li3Ti2Fe octahedra, edges with two equivalent O(1)Li3TiFe2 octahedra, and edges with two equivalent O(4)Li3TiFe2 octahedra. The corner-sharing octahedral tilt angles range from 16-81°. In the sixth O site, O(6) is bonded to two equivalent Li(2), one Ti(2), one Fe(1), and one Fe(2) atom to form OLi2TiFe2 trigonal bipyramids that share  a cornercorner with one O(12)Li3Ti2Fe octahedra,  a cornercorner with one O(9)Li3Ti2Fe octahedra,  a cornercorner with one O(3)Li3TiFe2 octahedra, corners with two equivalent O(13)Li3Ti2Fe octahedra,  a cornercorner with one O(5)Li2TiFe2 trigonal bipyramid,  a cornercorner with one O(7)Li2TiFe2 trigonal bipyramid, corners with two equivalent O(6)Li2TiFe2 trigonal bipyramids,  an edgeedge with one O(14)Li3Ti2Fe octahedra,  an edgeedge with one O(15)Li3Ti2Fe octahedra, edges with two equivalent O(10)Li3Ti2Fe octahedra, edges with two equivalent O(1)Li3TiFe2 octahedra, and edges with two equivalent O(2)Li3TiFe2 octahedra. The corner-sharing octahedral tilt angles range from 14-83°. In the seventh O site, O(7) is bonded to two equivalent Li(3), one Ti(3), one Fe(2), and one Fe(3) atom to form OLi2TiFe2 trigonal bipyramids that share  a cornercorner with one O(10)Li3Ti2Fe octahedra,  a cornercorner with one O(9)Li3Ti2Fe octahedra,  a cornercorner with one O(4)Li3TiFe2 octahedra, corners with two equivalent O(14)Li3Ti2Fe octahedra,  a cornercorner with one O(6)Li2TiFe2 trigonal bipyramid,  a cornercorner with one O(8)Li2TiFe2 trigonal bipyramid, corners with two equivalent O(7)Li2TiFe2 trigonal bipyramids,  an edgeedge with one O(15)Li3Ti2Fe octahedra,  an edgeedge with one O(16)Li3Ti2Fe octahedra, edges with two equivalent O(11)Li3Ti2Fe octahedra, edges with two equivalent O(2)Li3TiFe2 octahedra, and edges with two equivalent O(3)Li3TiFe2 octahedra. The corner-sharing octahedral tilt angles range from 16-81°. In the eighth O site, O(8) is bonded to two equivalent Li(4), one Ti(4), one Fe(3), and one Fe(4) atom to form OLi2TiFe2 trigonal bipyramids that share  a cornercorner with one O(10)Li3Ti2Fe octahedra,  a cornercorner with one O(11)Li3Ti2Fe octahedra,  a cornercorner with one O(1)Li3TiFe2 octahedra, corners with two equivalent O(15)Li3Ti2Fe octahedra,  a cornercorner with one O(5)Li2TiFe2 trigonal bipyramid,  a cornercorner with one O(7)Li2TiFe2 trigonal bipyramid, corners with two equivalent O(8)Li2TiFe2 trigonal bipyramids,  an edgeedge with one O(13)Li3Ti2Fe octahedra,  an edgeedge with one O(16)Li3Ti2Fe octahedra, edges with two equivalent O(12)Li3Ti2Fe octahedra, edges with two equivalent O(3)Li3TiFe2 octahedra, and edges with two equivalent O(4)Li3TiFe2 octahedra. The corner-sharing octahedral tilt angles range from 16-81°. In the ninth O site, O(9) is bonded to one Li(1), one Li(6), one Li(7), two equivalent Ti(1), and one Fe(2) atom to form distorted OLi3Ti2Fe octahedra that share  a cornercorner with one O(10)Li3Ti2Fe octahedra,  a cornercorner with one O(12)Li3Ti2Fe octahedra,  a cornercorner with one O(15)Li3Ti2Fe octahedra,  a cornercorner with one O(16)Li3Ti2Fe octahedra, corners with two equivalent O(9)Li3Ti2Fe octahedra,  a cornercorner with one O(6)Li2TiFe2 trigonal bipyramid,  a cornercorner with one O(7)Li2TiFe2 trigonal bipyramid,  an edgeedge with one O(1)Li3TiFe2 octahedra,  an edgeedge with one O(4)Li3TiFe2 octahedra, edges with two equivalent O(13)Li3Ti2Fe octahedra, edges with two equivalent O(14)Li3Ti2Fe octahedra, edges with two equivalent O(2)Li3TiFe2 octahedra, and edges with two equivalent O(5)Li2TiFe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 2-22°. In the tenth O site, O(10) is bonded to one Li(2), one Li(7), one Li(8), two equivalent Ti(2), and one Fe(3) atom to form distorted OLi3Ti2Fe octahedra that share  a cornercorner with one O(11)Li3Ti2Fe octahedra,  a cornercorner with one O(13)Li3Ti2Fe octahedra,  a cornercorner with one O(16)Li3Ti2Fe octahedra,  a cornercorner with one O(9)Li3Ti2Fe octahedra, corners with two equivalent O(10)Li3Ti2Fe octahedra,  a cornercorner with one O(7)Li2TiFe2 trigonal bipyramid,  a cornercorner with one O(8)Li2TiFe2 trigonal bipyramid,  an edgeedge with one O(1)Li3TiFe2 octahedra,  an edgeedge with one O(2)Li3TiFe2 octahedra, edges with two equivalent O(14)Li3Ti2Fe octahedra, edges with two equivalent O(15)Li3Ti2Fe octahedra, edges with two equivalent O(3)Li3TiFe2 octahedra, and edges with two equivalent O(6)Li2TiFe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 3-19°. In the eleventh O site, O(11) is bonded to one Li(3), one Li(5), one Li(8), two equivalent Ti(3), and one Fe(4) atom to form distorted OLi3Ti2Fe octahedra that share  a cornercorner with one O(10)Li3Ti2Fe octahedra,  a cornercorner with one O(12)Li3Ti2Fe octahedra,  a cornercorner with one O(13)Li3Ti2Fe octahedra,  a cornercorner with one O(14)Li3Ti2Fe octahedra, corners with two equivalent O(11)Li3Ti2Fe octahedra,  a cornercorner with one O(5)Li2TiFe2 trigonal bipyramid,  a cornercorner with one O(8)Li2TiFe2 trigonal bipyramid,  an edgeedge with one O(2)Li3TiFe2 octahedra,  an edgeedge with one O(3)Li3TiFe2 octahedra, edges with two equivalent O(15)Li3Ti2Fe octahedra, edges with two equivalent O(16)Li3Ti2Fe octahedra, edges with two equivalent O(4)Li3TiFe2 octahedra, and edges with two equivalent O(7)Li2TiFe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 2-24°. In the twelfth O site, O(12) is bonded to one Li(4), one Li(5), one Li(6), two equivalent Ti(4), and one Fe(1) atom to form distorted OLi3Ti2Fe octahedra that share  a cornercorner with one O(11)Li3Ti2Fe octahedra,  a cornercorner with one O(14)Li3Ti2Fe octahedra,  a cornercorner with one O(15)Li3Ti2Fe octahedra,  a cornercorner with one O(9)Li3Ti2Fe octahedra, corners with two equivalent O(12)Li3Ti2Fe octahedra,  a cornercorner with one O(5)Li2TiFe2 trigonal bipyramid,  a cornercorner with one O(6)Li2TiFe2 trigonal bipyramid,  an edgeedge with one O(3)Li3TiFe2 octahedra,  an edgeedge with one O(4)Li3TiFe2 octahedra, edges with two equivalent O(13)Li3Ti2Fe octahedra, edges with two equivalent O(16)Li3Ti2Fe octahedra, edges with two equivalent O(1)Li3TiFe2 octahedra, and edges with two equivalent O(8)Li2TiFe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 2-24°. In the thirteenth O site, O(13) is bonded to one Li(2), two equivalent Li(6), one Ti(1), one Ti(4), and one Fe(4) atom to form distorted OLi3Ti2Fe octahedra that share  a cornercorner with one O(10)Li3Ti2Fe octahedra,  a cornercorner with one O(11)Li3Ti2Fe octahedra,  a cornercorner with one O(14)Li3Ti2Fe octahedra,  a cornercorner with one O(16)Li3Ti2Fe octahedra, corners with two equivalent O(13)Li3Ti2Fe octahedra, corners with two equivalent O(6)Li2TiFe2 trigonal bipyramids,  an edgeedge with one O(1)Li3TiFe2 octahedra,  an edgeedge with one O(2)Li3TiFe2 octahedra, edges with two equivalent O(12)Li3Ti2Fe octahedra, edges with two equivalent O(9)Li3Ti2Fe octahedra, edges with two equivalent O(4)Li3TiFe2 octahedra,  an edgeedge with one O(5)Li2TiFe2 trigonal bipyramid, and  an edgeedge with one O(8)Li2TiFe2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 2-19°. In the fourteenth O site, O(14) is bonded to one Li(3), two equivalent Li(7), one Ti(1), one Ti(2), and one Fe(1) atom to form OLi3Ti2Fe octahedra that share  a cornercorner with one O(11)Li3Ti2Fe octahedra,  a cornercorner with one O(12)Li3Ti2Fe octahedra,  a cornercorner with one O(13)Li3Ti2Fe octahedra,  a cornercorner with one O(15)Li3Ti2Fe octahedra, corners with two equivalent O(14)Li3Ti2Fe octahedra, corners with two equivalent O(7)Li2TiFe2 trigonal bipyramids,  an edgeedge with one O(2)Li3TiFe2 octahedra,  an edgeedge with one O(3)Li3TiFe2 octahedra, edges with two equivalent O(10)Li3Ti2Fe octahedra, edges with two equivalent O(9)Li3Ti2Fe octahedra, edges with two equivalent O(1)Li3TiFe2 octahedra,  an edgeedge with one O(5)Li2TiFe2 trigonal bipyramid, and  an edgeedge with one O(6)Li2TiFe2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 2-18°. In the fifteenth O site, O(15) is bonded to one Li(4), two equivalent Li(8), one Ti(2), one Ti(3), and one Fe(2) atom to form OLi3Ti2Fe octahedra that share  a cornercorner with one O(12)Li3Ti2Fe octahedra,  a cornercorner with one O(14)Li3Ti2Fe octahedra,  a cornercorner with one O(16)Li3Ti2Fe octahedra,  a cornercorner with one O(9)Li3Ti2Fe octahedra, corners with two equivalent O(15)Li3Ti2Fe octahedra, corners with two equivalent O(8)Li2TiFe2 trigonal bipyramids,  an edgeedge with one O(3)Li3TiFe2 octahedra,  an edgeedge with one O(4)Li3TiFe2 octahedra, edges with two equivalent O(10)Li3Ti2Fe octahedra, edges with two equivalent O(11)Li3Ti2Fe octahedra, edges with two equivalent O(2)Li3TiFe2 octahedra,  an edgeedge with one O(6)Li2TiFe2 trigonal bipyramid, and  an edgeedge with one O(7)Li2TiFe2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 2-18°. In the sixteenth O site, O(16) is bonded to one Li(1), two equivalent Li(5), one Ti(3), one Ti(4), and one Fe(3) atom to form distorted OLi3Ti2Fe octahedra that share  a cornercorner with one O(10)Li3Ti2Fe octahedra,  a cornercorner with one O(13)Li3Ti2Fe octahedra,  a cornercorner with one O(15)Li3Ti2Fe octahedra,  a cornercorner with one O(9)Li3Ti2Fe octahedra, corners with two equivalent O(16)Li3Ti2Fe octahedra, corners with two equivalent O(5)Li2TiFe2 trigonal bipyramids,  an edgeedge with one O(1)Li3TiFe2 octahedra,  an edgeedge with one O(4)Li3TiFe2 octahedra, edges with two equivalent O(11)Li3Ti2Fe octahedra, edges with two equivalent O(12)Li3Ti2Fe octahedra, edges with two equivalent O(3)Li3TiFe2 octahedra,  an edgeedge with one O(7)Li2TiFe2 trigonal bipyramid, and  an edgeedge with one O(8)Li2TiFe2 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 2-20°. is represented by the CIF card [CIF]
data_Li2TiFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.326
_cell_length_b   9.794
_cell_length_c   7.813
_cell_angle_alpha   101.845
_cell_angle_beta   73.802
_cell_angle_gamma   89.976
_symmetry_Int_Tables_number   1
_cell_volume   310.543
_cell_formula_units_Z   4
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
  Li  Li0  1  0.310  0.439  0.373  1.0
  Li  Li1  1  0.052  0.689  0.872  1.0
  Li  Li2  1  0.816  0.938  0.373  1.0
  Li  Li3  1  0.566  0.187  0.875  1.0
  Li  Li4  1  0.759  0.222  0.521  1.0
  Li  Li5  1  0.509  0.474  0.019  1.0
  Li  Li6  1  0.242  0.725  0.517  1.0
  Li  Li7  1  0.986  0.975  0.018  1.0
  Ti  Ti8  1  0.922  0.637  0.251  1.0
  Ti  Ti9  1  0.575  0.886  0.753  1.0
  Ti  Ti10  1  0.419  0.137  0.255  1.0
  Ti  Ti11  1  0.173  0.386  0.754  1.0
  Fe  Fe12  1  0.685  0.560  0.624  1.0
  Fe  Fe13  1  0.434  0.810  0.125  1.0
  Fe  Fe14  1  0.186  0.059  0.625  1.0
  Fe  Fe15  1  0.932  0.310  0.126  1.0
  O  O16  1  0.176  0.542  0.635  1.0
  O  O17  1  0.925  0.793  0.134  1.0
  O  O18  1  0.685  0.043  0.635  1.0
  O  O19  1  0.422  0.293  0.136  1.0
  O  O20  1  0.810  0.469  0.351  1.0
  O  O21  1  0.583  0.718  0.851  1.0
  O  O22  1  0.311  0.968  0.351  1.0
  O  O23  1  0.062  0.218  0.852  1.0
  O  O24  1  0.352  0.628  0.248  1.0
  O  O25  1  0.149  0.878  0.748  1.0
  O  O26  1  0.848  0.128  0.250  1.0
  O  O27  1  0.603  0.377  0.749  1.0
  O  O28  1  0.003  0.502  0.995  1.0
  O  O29  1  0.757  0.753  0.494  1.0
  O  O30  1  0.500  0.002  0.995  1.0
  O  O31  1  0.248  0.252  0.496  1.0
[/CIF]
.