Li3Ti2(FeO4)2 is Krennerite-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with six equivalent Fe(2)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, 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 12-22°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-29°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with six equivalent 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(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-19°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted TiO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted TiO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-19°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted FeO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-29°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted FeO6 octahedra that share corners with six equivalent Li(1)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, 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 12-22°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Ti(1), one Ti(2), and one Fe(2) atom to form a mixture of edge and corner-sharing OLi2Ti2Fe square pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Ti(1), one Fe(1), and one Fe(2) atom. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Ti(1), one Ti(2), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing OLi2Ti2Fe square pyramids. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Ti(2), one Fe(1), and one Fe(2) atom.
Li3Ti2(FeO4)2 is Krennerite-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with six equivalent Fe(2)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, 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 12-22°. Both Li(1)-O(1) bond lengths are 2.20 Å. Both Li(1)-O(2) bond lengths are 1.69 Å. Both Li(1)-O(4) bond lengths are 2.04 Å. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-29°. Both Li(2)-O(2) bond lengths are 2.30 Å. Both Li(2)-O(3) bond lengths are 2.07 Å. Both Li(2)-O(4) bond lengths are 2.48 Å. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share corners with six equivalent 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(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-19°. Both Li(3)-O(1) bond lengths are 2.20 Å. Both Li(3)-O(3) bond lengths are 2.47 Å. Both Li(3)-O(4) bond lengths are 1.98 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted TiO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. Both Ti(1)-O(1) bond lengths are 1.92 Å. Both Ti(1)-O(2) bond lengths are 2.47 Å. Both Ti(1)-O(3) bond lengths are 2.11 Å. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted TiO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-19°. Both Ti(2)-O(1) bond lengths are 2.04 Å. Both Ti(2)-O(3) bond lengths are 1.78 Å. Both Ti(2)-O(4) bond lengths are 2.38 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted FeO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-29°. Both Fe(1)-O(2) bond lengths are 2.06 Å. Both Fe(1)-O(3) bond lengths are 2.28 Å. Both Fe(1)-O(4) bond lengths are 1.79 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted FeO6 octahedra that share corners with six equivalent Li(1)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, 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 12-22°. Both Fe(2)-O(1) bond lengths are 2.12 Å. Both Fe(2)-O(2) bond lengths are 2.60 Å. Both Fe(2)-O(4) bond lengths are 2.26 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Ti(1), one Ti(2), and one Fe(2) atom to form a mixture of edge and corner-sharing OLi2Ti2Fe square pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Ti(1), one Fe(1), and one Fe(2) atom. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Ti(1), one Ti(2), and one Fe(1) atom to form a mixture of distorted edge and corner-sharing OLi2Ti2Fe square pyramids. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Ti(2), one Fe(1), and one Fe(2) atom.