The material described by Li2FeTiO4 is Caswellsilverite-derived structured and 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(5), one O(8), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent Fe(4)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)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(3)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. In the second Li site, Li(2) is bonded to one O(10), one O(15), one O(2), one O(3), one O(6), and one O(7) atom to form LiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)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(4)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. In the third Li site, Li(3) is bonded to one O(1), one O(11), one O(14), one O(4), one O(5), and one O(8) atom to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(3)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)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, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. In the fourth Li site, Li(4) is bonded to one O(12), one O(13), one O(2), one O(3), one O(6), and one O(7) atom to form LiO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)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(2)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the fifth Li site, Li(5) is bonded to one O(1), one O(10), one O(12), one O(14), one O(16), and one O(7) atom to form LiO6 octahedra that share corners with two equivalent Ti(3)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(8)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. In the sixth Li site, Li(6) is bonded to one O(11), one O(13), one O(15), one O(2), one O(8), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent Ti(4)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(7)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. In the seventh Li site, Li(7) is bonded to one O(11), one O(13), one O(15), one O(3), one O(5), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent Ti(1)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(6)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. In the eighth Li site, Li(8) is bonded to one O(10), one O(12), one O(14), one O(16), one O(4), and one O(6) atom to form LiO6 octahedra that share corners with two equivalent Ti(2)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(5)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(12), one O(14), one O(16), one O(3), and one O(5) atom to form TiO6 octahedra that share corners with two equivalent Li(7)O6 octahedra, corners with four equivalent Li(8)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)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. In the second Ti site, Ti(2) is bonded to one O(11), one O(13), one O(15), one O(4), one O(6), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Li(8)O6 octahedra, corners with four equivalent Li(7)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(6)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. In the third Ti site, Ti(3) is bonded to one O(1), one O(11), one O(13), one O(15), one O(7), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with four equivalent Li(6)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)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. In the fourth Ti site, Ti(4) is bonded to one O(10), one O(12), one O(14), one O(16), one O(2), and one O(8) atom to form TiO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with four equivalent Li(5)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(8)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(14), one O(2), one O(3), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)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(2)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(15), one O(4), one O(5), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)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(3)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. In the third Fe site, Fe(3) is bonded to one O(1), one O(12), one O(13), one O(4), one O(5), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with four equivalent Li(3)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)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, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. In the fourth Fe site, Fe(4) is bonded to one O(16), one O(2), one O(3), one O(6), one O(7), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)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(4)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(5), one Ti(3), one Fe(2), and one Fe(3) atom to form OLi3TiFe2 octahedra that share corners with two equivalent O(7)Li3TiFe2 octahedra, corners with four equivalent O(8)Li3TiFe2 octahedra,  an edgeedge with one O(10)Li3Ti2Fe octahedra,  an edgeedge with one O(11)Li3Ti2Fe octahedra,  an edgeedge with one O(12)Li3Ti2Fe 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(9)Li3Ti2Fe octahedra, edges with two equivalent O(4)Li3TiFe2 octahedra, and edges with two equivalent O(5)Li3TiFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the second O site, O(2) is bonded to one Li(2), one Li(4), one Li(6), one Ti(4), one Fe(1), and one Fe(4) atom to form OLi3TiFe2 octahedra that share corners with two equivalent O(8)Li3TiFe2 octahedra, corners with four equivalent O(7)Li3TiFe2 octahedra,  an edgeedge with one O(10)Li3Ti2Fe octahedra,  an edgeedge with one O(11)Li3Ti2Fe octahedra,  an edgeedge with one O(12)Li3Ti2Fe 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(9)Li3Ti2Fe octahedra, edges with two equivalent O(3)Li3TiFe2 octahedra, and edges with two equivalent O(6)Li3TiFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the third O site, O(3) is bonded to one Li(2), one Li(4), one Li(7), one Ti(1), one Fe(1), and one Fe(4) atom to form OLi3TiFe2 octahedra that share corners with two equivalent O(5)Li3TiFe2 octahedra, corners with four equivalent O(6)Li3TiFe2 octahedra,  an edgeedge with one O(10)Li3Ti2Fe octahedra,  an edgeedge with one O(11)Li3Ti2Fe octahedra,  an edgeedge with one O(12)Li3Ti2Fe 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(9)Li3Ti2Fe octahedra, edges with two equivalent O(2)Li3TiFe2 octahedra, and edges with two equivalent O(7)Li3TiFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Li(8), one Ti(2), one Fe(2), and one Fe(3) atom to form OLi3TiFe2 octahedra that share corners with two equivalent O(6)Li3TiFe2 octahedra, corners with four equivalent O(5)Li3TiFe2 octahedra,  an edgeedge with one O(10)Li3Ti2Fe octahedra,  an edgeedge with one O(11)Li3Ti2Fe octahedra,  an edgeedge with one O(12)Li3Ti2Fe 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(9)Li3Ti2Fe octahedra, edges with two equivalent O(1)Li3TiFe2 octahedra, and edges with two equivalent O(8)Li3TiFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one Li(7), one Ti(1), one Fe(2), and one Fe(3) atom to form OLi3TiFe2 octahedra that share corners with two equivalent O(3)Li3TiFe2 octahedra, corners with four equivalent O(4)Li3TiFe2 octahedra,  an edgeedge with one O(10)Li3Ti2Fe octahedra,  an edgeedge with one O(11)Li3Ti2Fe octahedra,  an edgeedge with one O(12)Li3Ti2Fe 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(9)Li3Ti2Fe octahedra, edges with two equivalent O(1)Li3TiFe2 octahedra, and edges with two equivalent O(8)Li3TiFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the sixth O site, O(6) is bonded to one Li(2), one Li(4), one Li(8), one Ti(2), one Fe(1), and one Fe(4) atom to form OLi3TiFe2 octahedra that share corners with two equivalent O(4)Li3TiFe2 octahedra, corners with four equivalent O(3)Li3TiFe2 octahedra,  an edgeedge with one O(10)Li3Ti2Fe octahedra,  an edgeedge with one O(11)Li3Ti2Fe octahedra,  an edgeedge with one O(12)Li3Ti2Fe 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(9)Li3Ti2Fe octahedra, edges with two equivalent O(2)Li3TiFe2 octahedra, and edges with two equivalent O(7)Li3TiFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the seventh O site, O(7) is bonded to one Li(2), one Li(4), one Li(5), one Ti(3), one Fe(1), and one Fe(4) atom to form OLi3TiFe2 octahedra that share corners with two equivalent O(1)Li3TiFe2 octahedra, corners with four equivalent O(2)Li3TiFe2 octahedra,  an edgeedge with one O(10)Li3Ti2Fe octahedra,  an edgeedge with one O(11)Li3Ti2Fe octahedra,  an edgeedge with one O(12)Li3Ti2Fe 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(9)Li3Ti2Fe octahedra, edges with two equivalent O(3)Li3TiFe2 octahedra, and edges with two equivalent O(6)Li3TiFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Li(6), one Ti(4), one Fe(2), and one Fe(3) atom to form OLi3TiFe2 octahedra that share corners with two equivalent O(2)Li3TiFe2 octahedra, corners with four equivalent O(1)Li3TiFe2 octahedra,  an edgeedge with one O(10)Li3Ti2Fe octahedra,  an edgeedge with one O(11)Li3Ti2Fe octahedra,  an edgeedge with one O(12)Li3Ti2Fe 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(9)Li3Ti2Fe octahedra, edges with two equivalent O(4)Li3TiFe2 octahedra, and edges with two equivalent O(5)Li3TiFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the ninth O site, O(9) is bonded to one Li(1), one Li(6), one Li(7), one Ti(2), one Ti(3), and one Fe(4) atom to form OLi3Ti2Fe octahedra that share corners with two equivalent O(16)Li3Ti2Fe octahedra, corners with four equivalent O(15)Li3Ti2Fe octahedra,  an edgeedge with one O(1)Li3TiFe2 octahedra,  an edgeedge with one O(2)Li3TiFe2 octahedra,  an edgeedge with one O(3)Li3TiFe2 octahedra,  an edgeedge with one O(4)Li3TiFe2 octahedra,  an edgeedge with one O(5)Li3TiFe2 octahedra,  an edgeedge with one O(6)Li3TiFe2 octahedra,  an edgeedge with one O(7)Li3TiFe2 octahedra,  an edgeedge with one O(8)Li3TiFe2 octahedra, edges with two equivalent O(11)Li3Ti2Fe octahedra, and edges with two equivalent O(13)Li3Ti2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the tenth O site, O(10) is bonded to one Li(2), one Li(5), one Li(8), one Ti(1), one Ti(4), and one Fe(2) atom to form OLi3Ti2Fe octahedra that share corners with two equivalent O(15)Li3Ti2Fe octahedra, corners with four equivalent O(16)Li3Ti2Fe octahedra,  an edgeedge with one O(1)Li3TiFe2 octahedra,  an edgeedge with one O(2)Li3TiFe2 octahedra,  an edgeedge with one O(3)Li3TiFe2 octahedra,  an edgeedge with one O(4)Li3TiFe2 octahedra,  an edgeedge with one O(5)Li3TiFe2 octahedra,  an edgeedge with one O(6)Li3TiFe2 octahedra,  an edgeedge with one O(7)Li3TiFe2 octahedra,  an edgeedge with one O(8)Li3TiFe2 octahedra, edges with two equivalent O(12)Li3Ti2Fe octahedra, and edges with two equivalent O(14)Li3Ti2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the eleventh O site, O(11) is bonded to one Li(3), one Li(6), one Li(7), one Ti(2), one Ti(3), and one Fe(1) atom to form OLi3Ti2Fe octahedra that share corners with two equivalent O(14)Li3Ti2Fe octahedra, corners with four equivalent O(13)Li3Ti2Fe octahedra,  an edgeedge with one O(1)Li3TiFe2 octahedra,  an edgeedge with one O(2)Li3TiFe2 octahedra,  an edgeedge with one O(3)Li3TiFe2 octahedra,  an edgeedge with one O(4)Li3TiFe2 octahedra,  an edgeedge with one O(5)Li3TiFe2 octahedra,  an edgeedge with one O(6)Li3TiFe2 octahedra,  an edgeedge with one O(7)Li3TiFe2 octahedra,  an edgeedge with one O(8)Li3TiFe2 octahedra, edges with two equivalent O(15)Li3Ti2Fe octahedra, and edges with two equivalent O(9)Li3Ti2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the twelfth O site, O(12) is bonded to one Li(4), one Li(5), one Li(8), one Ti(1), one Ti(4), and one Fe(3) atom to form OLi3Ti2Fe octahedra that share corners with two equivalent O(13)Li3Ti2Fe octahedra, corners with four equivalent O(14)Li3Ti2Fe octahedra,  an edgeedge with one O(1)Li3TiFe2 octahedra,  an edgeedge with one O(2)Li3TiFe2 octahedra,  an edgeedge with one O(3)Li3TiFe2 octahedra,  an edgeedge with one O(4)Li3TiFe2 octahedra,  an edgeedge with one O(5)Li3TiFe2 octahedra,  an edgeedge with one O(6)Li3TiFe2 octahedra,  an edgeedge with one O(7)Li3TiFe2 octahedra,  an edgeedge with one O(8)Li3TiFe2 octahedra, edges with two equivalent O(10)Li3Ti2Fe octahedra, and edges with two equivalent O(16)Li3Ti2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the thirteenth O site, O(13) is bonded to one Li(4), one Li(6), one Li(7), one Ti(2), one Ti(3), and one Fe(3) atom to form OLi3Ti2Fe octahedra that share corners with two equivalent O(12)Li3Ti2Fe octahedra, corners with four equivalent O(11)Li3Ti2Fe octahedra,  an edgeedge with one O(1)Li3TiFe2 octahedra,  an edgeedge with one O(2)Li3TiFe2 octahedra,  an edgeedge with one O(3)Li3TiFe2 octahedra,  an edgeedge with one O(4)Li3TiFe2 octahedra,  an edgeedge with one O(5)Li3TiFe2 octahedra,  an edgeedge with one O(6)Li3TiFe2 octahedra,  an edgeedge with one O(7)Li3TiFe2 octahedra,  an edgeedge with one O(8)Li3TiFe2 octahedra, edges with two equivalent O(15)Li3Ti2Fe octahedra, and edges with two equivalent O(9)Li3Ti2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourteenth O site, O(14) is bonded to one Li(3), one Li(5), one Li(8), one Ti(1), one Ti(4), and one Fe(1) atom to form OLi3Ti2Fe octahedra that share corners with two equivalent O(11)Li3Ti2Fe octahedra, corners with four equivalent O(12)Li3Ti2Fe octahedra,  an edgeedge with one O(1)Li3TiFe2 octahedra,  an edgeedge with one O(2)Li3TiFe2 octahedra,  an edgeedge with one O(3)Li3TiFe2 octahedra,  an edgeedge with one O(4)Li3TiFe2 octahedra,  an edgeedge with one O(5)Li3TiFe2 octahedra,  an edgeedge with one O(6)Li3TiFe2 octahedra,  an edgeedge with one O(7)Li3TiFe2 octahedra,  an edgeedge with one O(8)Li3TiFe2 octahedra, edges with two equivalent O(10)Li3Ti2Fe octahedra, and edges with two equivalent O(16)Li3Ti2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fifteenth O site, O(15) is bonded to one Li(2), one Li(6), one Li(7), one Ti(2), one Ti(3), and one Fe(2) atom to form OLi3Ti2Fe octahedra that share corners with two equivalent O(10)Li3Ti2Fe octahedra, corners with four equivalent O(9)Li3Ti2Fe octahedra,  an edgeedge with one O(1)Li3TiFe2 octahedra,  an edgeedge with one O(2)Li3TiFe2 octahedra,  an edgeedge with one O(3)Li3TiFe2 octahedra,  an edgeedge with one O(4)Li3TiFe2 octahedra,  an edgeedge with one O(5)Li3TiFe2 octahedra,  an edgeedge with one O(6)Li3TiFe2 octahedra,  an edgeedge with one O(7)Li3TiFe2 octahedra,  an edgeedge with one O(8)Li3TiFe2 octahedra, edges with two equivalent O(11)Li3Ti2Fe octahedra, and edges with two equivalent O(13)Li3Ti2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the sixteenth O site, O(16) is bonded to one Li(1), one Li(5), one Li(8), one Ti(1), one Ti(4), and one Fe(4) atom to form OLi3Ti2Fe octahedra that share corners with two equivalent O(9)Li3Ti2Fe octahedra, corners with four equivalent O(10)Li3Ti2Fe octahedra,  an edgeedge with one O(1)Li3TiFe2 octahedra,  an edgeedge with one O(2)Li3TiFe2 octahedra,  an edgeedge with one O(3)Li3TiFe2 octahedra,  an edgeedge with one O(4)Li3TiFe2 octahedra,  an edgeedge with one O(5)Li3TiFe2 octahedra,  an edgeedge with one O(6)Li3TiFe2 octahedra,  an edgeedge with one O(7)Li3TiFe2 octahedra,  an edgeedge with one O(8)Li3TiFe2 octahedra, edges with two equivalent O(12)Li3Ti2Fe octahedra, and edges with two equivalent O(14)Li3Ti2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-9°. is represented by the CIF file [CIF]
data_Li2TiFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.000
_cell_length_b   8.600
_cell_length_c   6.000
_cell_angle_alpha   89.958
_cell_angle_beta   89.957
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   309.596
_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  0.250  0.248  0.746  1.0
  Li  Li1  1  0.750  0.748  0.246  1.0
  Li  Li2  1  0.250  0.248  0.248  1.0
  Li  Li3  1  0.750  0.748  0.748  1.0
  Li  Li4  1  0.504  0.489  0.993  1.0
  Li  Li5  1  0.995  0.003  0.500  1.0
  Li  Li6  1  0.496  0.988  0.494  1.0
  Li  Li7  1  0.005  0.504  0.998  1.0
  Ti  Ti8  1  0.476  0.504  0.493  1.0
  Ti  Ti9  1  0.024  0.992  0.001  1.0
  Ti  Ti10  1  0.523  0.004  0.993  1.0
  Ti  Ti11  1  0.976  0.492  0.499  1.0
  Fe  Fe12  1  0.250  0.748  0.246  1.0
  Fe  Fe13  1  0.750  0.248  0.246  1.0
  Fe  Fe14  1  0.750  0.248  0.746  1.0
  Fe  Fe15  1  0.250  0.748  0.746  1.0
  O  O16  1  0.490  0.226  0.996  1.0
  O  O17  1  0.017  0.726  0.497  1.0
  O  O18  1  0.510  0.726  0.496  1.0
  O  O19  1  0.983  0.226  0.996  1.0
  O  O20  1  0.517  0.271  0.496  1.0
  O  O21  1  0.990  0.771  0.997  1.0
  O  O22  1  0.483  0.771  0.996  1.0
  O  O23  1  0.009  0.271  0.497  1.0
  O  O24  1  0.242  0.002  0.768  1.0
  O  O25  1  0.757  0.503  0.267  1.0
  O  O26  1  0.242  0.002  0.229  1.0
  O  O27  1  0.758  0.503  0.729  1.0
  O  O28  1  0.742  0.994  0.764  1.0
  O  O29  1  0.258  0.494  0.263  1.0
  O  O30  1  0.742  0.994  0.226  1.0
  O  O31  1  0.258  0.494  0.726  1.0
[/CIF]
.
The material described by Li2FeTiO4 is Caswellsilverite-derived structured and 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(5), one O(8), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent Fe(4)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)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(3)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. In the second Li site, Li(2) is bonded to one O(10), one O(15), one O(2), one O(3), one O(6), and one O(7) atom to form LiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)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(4)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. In the third Li site, Li(3) is bonded to one O(1), one O(11), one O(14), one O(4), one O(5), and one O(8) atom to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(3)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)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, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. In the fourth Li site, Li(4) is bonded to one O(12), one O(13), one O(2), one O(3), one O(6), and one O(7) atom to form LiO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)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(2)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the fifth Li site, Li(5) is bonded to one O(1), one O(10), one O(12), one O(14), one O(16), and one O(7) atom to form LiO6 octahedra that share corners with two equivalent Ti(3)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(8)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. In the sixth Li site, Li(6) is bonded to one O(11), one O(13), one O(15), one O(2), one O(8), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent Ti(4)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(7)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. In the seventh Li site, Li(7) is bonded to one O(11), one O(13), one O(15), one O(3), one O(5), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent Ti(1)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(6)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. In the eighth Li site, Li(8) is bonded to one O(10), one O(12), one O(14), one O(16), one O(4), and one O(6) atom to form LiO6 octahedra that share corners with two equivalent Ti(2)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(5)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(12), one O(14), one O(16), one O(3), and one O(5) atom to form TiO6 octahedra that share corners with two equivalent Li(7)O6 octahedra, corners with four equivalent Li(8)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)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. In the second Ti site, Ti(2) is bonded to one O(11), one O(13), one O(15), one O(4), one O(6), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Li(8)O6 octahedra, corners with four equivalent Li(7)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(6)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. In the third Ti site, Ti(3) is bonded to one O(1), one O(11), one O(13), one O(15), one O(7), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with four equivalent Li(6)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)O6 octahedra, and edges with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. In the fourth Ti site, Ti(4) is bonded to one O(10), one O(12), one O(14), one O(16), one O(2), and one O(8) atom to form TiO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with four equivalent Li(5)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(8)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(14), one O(2), one O(3), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)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(2)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(15), one O(4), one O(5), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)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(3)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. In the third Fe site, Fe(3) is bonded to one O(1), one O(12), one O(13), one O(4), one O(5), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with four equivalent Li(3)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)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, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. In the fourth Fe site, Fe(4) is bonded to one O(16), one O(2), one O(3), one O(6), one O(7), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)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(4)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(5), one Ti(3), one Fe(2), and one Fe(3) atom to form OLi3TiFe2 octahedra that share corners with two equivalent O(7)Li3TiFe2 octahedra, corners with four equivalent O(8)Li3TiFe2 octahedra,  an edgeedge with one O(10)Li3Ti2Fe octahedra,  an edgeedge with one O(11)Li3Ti2Fe octahedra,  an edgeedge with one O(12)Li3Ti2Fe 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(9)Li3Ti2Fe octahedra, edges with two equivalent O(4)Li3TiFe2 octahedra, and edges with two equivalent O(5)Li3TiFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the second O site, O(2) is bonded to one Li(2), one Li(4), one Li(6), one Ti(4), one Fe(1), and one Fe(4) atom to form OLi3TiFe2 octahedra that share corners with two equivalent O(8)Li3TiFe2 octahedra, corners with four equivalent O(7)Li3TiFe2 octahedra,  an edgeedge with one O(10)Li3Ti2Fe octahedra,  an edgeedge with one O(11)Li3Ti2Fe octahedra,  an edgeedge with one O(12)Li3Ti2Fe 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(9)Li3Ti2Fe octahedra, edges with two equivalent O(3)Li3TiFe2 octahedra, and edges with two equivalent O(6)Li3TiFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the third O site, O(3) is bonded to one Li(2), one Li(4), one Li(7), one Ti(1), one Fe(1), and one Fe(4) atom to form OLi3TiFe2 octahedra that share corners with two equivalent O(5)Li3TiFe2 octahedra, corners with four equivalent O(6)Li3TiFe2 octahedra,  an edgeedge with one O(10)Li3Ti2Fe octahedra,  an edgeedge with one O(11)Li3Ti2Fe octahedra,  an edgeedge with one O(12)Li3Ti2Fe 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(9)Li3Ti2Fe octahedra, edges with two equivalent O(2)Li3TiFe2 octahedra, and edges with two equivalent O(7)Li3TiFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Li(8), one Ti(2), one Fe(2), and one Fe(3) atom to form OLi3TiFe2 octahedra that share corners with two equivalent O(6)Li3TiFe2 octahedra, corners with four equivalent O(5)Li3TiFe2 octahedra,  an edgeedge with one O(10)Li3Ti2Fe octahedra,  an edgeedge with one O(11)Li3Ti2Fe octahedra,  an edgeedge with one O(12)Li3Ti2Fe 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(9)Li3Ti2Fe octahedra, edges with two equivalent O(1)Li3TiFe2 octahedra, and edges with two equivalent O(8)Li3TiFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the fifth O site, O(5) is bonded to one Li(1), one Li(3), one Li(7), one Ti(1), one Fe(2), and one Fe(3) atom to form OLi3TiFe2 octahedra that share corners with two equivalent O(3)Li3TiFe2 octahedra, corners with four equivalent O(4)Li3TiFe2 octahedra,  an edgeedge with one O(10)Li3Ti2Fe octahedra,  an edgeedge with one O(11)Li3Ti2Fe octahedra,  an edgeedge with one O(12)Li3Ti2Fe 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(9)Li3Ti2Fe octahedra, edges with two equivalent O(1)Li3TiFe2 octahedra, and edges with two equivalent O(8)Li3TiFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the sixth O site, O(6) is bonded to one Li(2), one Li(4), one Li(8), one Ti(2), one Fe(1), and one Fe(4) atom to form OLi3TiFe2 octahedra that share corners with two equivalent O(4)Li3TiFe2 octahedra, corners with four equivalent O(3)Li3TiFe2 octahedra,  an edgeedge with one O(10)Li3Ti2Fe octahedra,  an edgeedge with one O(11)Li3Ti2Fe octahedra,  an edgeedge with one O(12)Li3Ti2Fe 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(9)Li3Ti2Fe octahedra, edges with two equivalent O(2)Li3TiFe2 octahedra, and edges with two equivalent O(7)Li3TiFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the seventh O site, O(7) is bonded to one Li(2), one Li(4), one Li(5), one Ti(3), one Fe(1), and one Fe(4) atom to form OLi3TiFe2 octahedra that share corners with two equivalent O(1)Li3TiFe2 octahedra, corners with four equivalent O(2)Li3TiFe2 octahedra,  an edgeedge with one O(10)Li3Ti2Fe octahedra,  an edgeedge with one O(11)Li3Ti2Fe octahedra,  an edgeedge with one O(12)Li3Ti2Fe 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(9)Li3Ti2Fe octahedra, edges with two equivalent O(3)Li3TiFe2 octahedra, and edges with two equivalent O(6)Li3TiFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Li(6), one Ti(4), one Fe(2), and one Fe(3) atom to form OLi3TiFe2 octahedra that share corners with two equivalent O(2)Li3TiFe2 octahedra, corners with four equivalent O(1)Li3TiFe2 octahedra,  an edgeedge with one O(10)Li3Ti2Fe octahedra,  an edgeedge with one O(11)Li3Ti2Fe octahedra,  an edgeedge with one O(12)Li3Ti2Fe 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(9)Li3Ti2Fe octahedra, edges with two equivalent O(4)Li3TiFe2 octahedra, and edges with two equivalent O(5)Li3TiFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the ninth O site, O(9) is bonded to one Li(1), one Li(6), one Li(7), one Ti(2), one Ti(3), and one Fe(4) atom to form OLi3Ti2Fe octahedra that share corners with two equivalent O(16)Li3Ti2Fe octahedra, corners with four equivalent O(15)Li3Ti2Fe octahedra,  an edgeedge with one O(1)Li3TiFe2 octahedra,  an edgeedge with one O(2)Li3TiFe2 octahedra,  an edgeedge with one O(3)Li3TiFe2 octahedra,  an edgeedge with one O(4)Li3TiFe2 octahedra,  an edgeedge with one O(5)Li3TiFe2 octahedra,  an edgeedge with one O(6)Li3TiFe2 octahedra,  an edgeedge with one O(7)Li3TiFe2 octahedra,  an edgeedge with one O(8)Li3TiFe2 octahedra, edges with two equivalent O(11)Li3Ti2Fe octahedra, and edges with two equivalent O(13)Li3Ti2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the tenth O site, O(10) is bonded to one Li(2), one Li(5), one Li(8), one Ti(1), one Ti(4), and one Fe(2) atom to form OLi3Ti2Fe octahedra that share corners with two equivalent O(15)Li3Ti2Fe octahedra, corners with four equivalent O(16)Li3Ti2Fe octahedra,  an edgeedge with one O(1)Li3TiFe2 octahedra,  an edgeedge with one O(2)Li3TiFe2 octahedra,  an edgeedge with one O(3)Li3TiFe2 octahedra,  an edgeedge with one O(4)Li3TiFe2 octahedra,  an edgeedge with one O(5)Li3TiFe2 octahedra,  an edgeedge with one O(6)Li3TiFe2 octahedra,  an edgeedge with one O(7)Li3TiFe2 octahedra,  an edgeedge with one O(8)Li3TiFe2 octahedra, edges with two equivalent O(12)Li3Ti2Fe octahedra, and edges with two equivalent O(14)Li3Ti2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the eleventh O site, O(11) is bonded to one Li(3), one Li(6), one Li(7), one Ti(2), one Ti(3), and one Fe(1) atom to form OLi3Ti2Fe octahedra that share corners with two equivalent O(14)Li3Ti2Fe octahedra, corners with four equivalent O(13)Li3Ti2Fe octahedra,  an edgeedge with one O(1)Li3TiFe2 octahedra,  an edgeedge with one O(2)Li3TiFe2 octahedra,  an edgeedge with one O(3)Li3TiFe2 octahedra,  an edgeedge with one O(4)Li3TiFe2 octahedra,  an edgeedge with one O(5)Li3TiFe2 octahedra,  an edgeedge with one O(6)Li3TiFe2 octahedra,  an edgeedge with one O(7)Li3TiFe2 octahedra,  an edgeedge with one O(8)Li3TiFe2 octahedra, edges with two equivalent O(15)Li3Ti2Fe octahedra, and edges with two equivalent O(9)Li3Ti2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the twelfth O site, O(12) is bonded to one Li(4), one Li(5), one Li(8), one Ti(1), one Ti(4), and one Fe(3) atom to form OLi3Ti2Fe octahedra that share corners with two equivalent O(13)Li3Ti2Fe octahedra, corners with four equivalent O(14)Li3Ti2Fe octahedra,  an edgeedge with one O(1)Li3TiFe2 octahedra,  an edgeedge with one O(2)Li3TiFe2 octahedra,  an edgeedge with one O(3)Li3TiFe2 octahedra,  an edgeedge with one O(4)Li3TiFe2 octahedra,  an edgeedge with one O(5)Li3TiFe2 octahedra,  an edgeedge with one O(6)Li3TiFe2 octahedra,  an edgeedge with one O(7)Li3TiFe2 octahedra,  an edgeedge with one O(8)Li3TiFe2 octahedra, edges with two equivalent O(10)Li3Ti2Fe octahedra, and edges with two equivalent O(16)Li3Ti2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the thirteenth O site, O(13) is bonded to one Li(4), one Li(6), one Li(7), one Ti(2), one Ti(3), and one Fe(3) atom to form OLi3Ti2Fe octahedra that share corners with two equivalent O(12)Li3Ti2Fe octahedra, corners with four equivalent O(11)Li3Ti2Fe octahedra,  an edgeedge with one O(1)Li3TiFe2 octahedra,  an edgeedge with one O(2)Li3TiFe2 octahedra,  an edgeedge with one O(3)Li3TiFe2 octahedra,  an edgeedge with one O(4)Li3TiFe2 octahedra,  an edgeedge with one O(5)Li3TiFe2 octahedra,  an edgeedge with one O(6)Li3TiFe2 octahedra,  an edgeedge with one O(7)Li3TiFe2 octahedra,  an edgeedge with one O(8)Li3TiFe2 octahedra, edges with two equivalent O(15)Li3Ti2Fe octahedra, and edges with two equivalent O(9)Li3Ti2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourteenth O site, O(14) is bonded to one Li(3), one Li(5), one Li(8), one Ti(1), one Ti(4), and one Fe(1) atom to form OLi3Ti2Fe octahedra that share corners with two equivalent O(11)Li3Ti2Fe octahedra, corners with four equivalent O(12)Li3Ti2Fe octahedra,  an edgeedge with one O(1)Li3TiFe2 octahedra,  an edgeedge with one O(2)Li3TiFe2 octahedra,  an edgeedge with one O(3)Li3TiFe2 octahedra,  an edgeedge with one O(4)Li3TiFe2 octahedra,  an edgeedge with one O(5)Li3TiFe2 octahedra,  an edgeedge with one O(6)Li3TiFe2 octahedra,  an edgeedge with one O(7)Li3TiFe2 octahedra,  an edgeedge with one O(8)Li3TiFe2 octahedra, edges with two equivalent O(10)Li3Ti2Fe octahedra, and edges with two equivalent O(16)Li3Ti2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fifteenth O site, O(15) is bonded to one Li(2), one Li(6), one Li(7), one Ti(2), one Ti(3), and one Fe(2) atom to form OLi3Ti2Fe octahedra that share corners with two equivalent O(10)Li3Ti2Fe octahedra, corners with four equivalent O(9)Li3Ti2Fe octahedra,  an edgeedge with one O(1)Li3TiFe2 octahedra,  an edgeedge with one O(2)Li3TiFe2 octahedra,  an edgeedge with one O(3)Li3TiFe2 octahedra,  an edgeedge with one O(4)Li3TiFe2 octahedra,  an edgeedge with one O(5)Li3TiFe2 octahedra,  an edgeedge with one O(6)Li3TiFe2 octahedra,  an edgeedge with one O(7)Li3TiFe2 octahedra,  an edgeedge with one O(8)Li3TiFe2 octahedra, edges with two equivalent O(11)Li3Ti2Fe octahedra, and edges with two equivalent O(13)Li3Ti2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the sixteenth O site, O(16) is bonded to one Li(1), one Li(5), one Li(8), one Ti(1), one Ti(4), and one Fe(4) atom to form OLi3Ti2Fe octahedra that share corners with two equivalent O(9)Li3Ti2Fe octahedra, corners with four equivalent O(10)Li3Ti2Fe octahedra,  an edgeedge with one O(1)Li3TiFe2 octahedra,  an edgeedge with one O(2)Li3TiFe2 octahedra,  an edgeedge with one O(3)Li3TiFe2 octahedra,  an edgeedge with one O(4)Li3TiFe2 octahedra,  an edgeedge with one O(5)Li3TiFe2 octahedra,  an edgeedge with one O(6)Li3TiFe2 octahedra,  an edgeedge with one O(7)Li3TiFe2 octahedra,  an edgeedge with one O(8)Li3TiFe2 octahedra, edges with two equivalent O(12)Li3Ti2Fe octahedra, and edges with two equivalent O(14)Li3Ti2Fe octahedra. The corner-sharing octahedral tilt angles range from 0-9°. is represented by the CIF file [CIF]
data_Li2TiFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.000
_cell_length_b   8.600
_cell_length_c   6.000
_cell_angle_alpha   89.958
_cell_angle_beta   89.957
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   309.596
_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  0.250  0.248  0.746  1.0
  Li  Li1  1  0.750  0.748  0.246  1.0
  Li  Li2  1  0.250  0.248  0.248  1.0
  Li  Li3  1  0.750  0.748  0.748  1.0
  Li  Li4  1  0.504  0.489  0.993  1.0
  Li  Li5  1  0.995  0.003  0.500  1.0
  Li  Li6  1  0.496  0.988  0.494  1.0
  Li  Li7  1  0.005  0.504  0.998  1.0
  Ti  Ti8  1  0.476  0.504  0.493  1.0
  Ti  Ti9  1  0.024  0.992  0.001  1.0
  Ti  Ti10  1  0.523  0.004  0.993  1.0
  Ti  Ti11  1  0.976  0.492  0.499  1.0
  Fe  Fe12  1  0.250  0.748  0.246  1.0
  Fe  Fe13  1  0.750  0.248  0.246  1.0
  Fe  Fe14  1  0.750  0.248  0.746  1.0
  Fe  Fe15  1  0.250  0.748  0.746  1.0
  O  O16  1  0.490  0.226  0.996  1.0
  O  O17  1  0.017  0.726  0.497  1.0
  O  O18  1  0.510  0.726  0.496  1.0
  O  O19  1  0.983  0.226  0.996  1.0
  O  O20  1  0.517  0.271  0.496  1.0
  O  O21  1  0.990  0.771  0.997  1.0
  O  O22  1  0.483  0.771  0.996  1.0
  O  O23  1  0.009  0.271  0.497  1.0
  O  O24  1  0.242  0.002  0.768  1.0
  O  O25  1  0.757  0.503  0.267  1.0
  O  O26  1  0.242  0.002  0.229  1.0
  O  O27  1  0.758  0.503  0.729  1.0
  O  O28  1  0.742  0.994  0.764  1.0
  O  O29  1  0.258  0.494  0.263  1.0
  O  O30  1  0.742  0.994  0.226  1.0
  O  O31  1  0.258  0.494  0.726  1.0
[/CIF]
.