Li(Fe2O3)4 is Spinel-like structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(10), two equivalent O(7), and two equivalent O(9) atoms to form LiO6 octahedra that share corners with two equivalent Fe(4)O4 tetrahedra, corners with four equivalent Fe(7)O4 tetrahedra, edges with two equivalent Fe(5)O6 octahedra, edges with two equivalent Fe(6)O6 octahedra, and edges with two equivalent Fe(8)O6 octahedra. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(11), and two equivalent O(12) atoms to form LiO6 octahedra that share corners with two equivalent Fe(4)O4 tetrahedra, corners with four equivalent Fe(1)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(9)O6 octahedra. There are nine inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(12), one O(3), and one O(4) atom to form FeO4 tetrahedra that share  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Fe(9)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, and corners with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-61°. In the second Fe site, Fe(2) is bonded to one O(1), one O(11), one O(2), one O(3), one O(4), and one O(5) atom to form FeO6 octahedra that share  a cornercorner with one Fe(7)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, corners with three equivalent Fe(1)O4 tetrahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra,  an edgeedge with one Fe(9)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. In the third Fe site, Fe(3) is bonded to one O(1), one O(12), one O(2), one O(3), one O(4), and one O(6) atom to form FeO6 octahedra that share  a cornercorner with one Fe(7)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, corners with three equivalent Fe(1)O4 tetrahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra,  an edgeedge with one Fe(9)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(2), one O(7), and one O(8) atom to form FeO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Fe(8)O6 octahedra,  a cornercorner with one Fe(9)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, and corners with two equivalent Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-59°. In the fifth Fe site, Fe(5) is bonded to one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Fe(1)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, corners with three equivalent Fe(7)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(8)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. In the sixth Fe site, Fe(6) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Fe(1)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, corners with three equivalent Fe(7)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(8)O6 octahedra, and edges with two equivalent Fe(5)O6 octahedra. In the seventh Fe site, Fe(7) is bonded to one O(10), one O(5), one O(6), and one O(9) atom to form FeO4 tetrahedra that share  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 Fe(8)O6 octahedra, corners with three equivalent Fe(5)O6 octahedra, and corners with three equivalent Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. In the eighth Fe site, Fe(8) is bonded to two equivalent O(10), two equivalent O(8), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with two equivalent Fe(4)O4 tetrahedra, corners with four equivalent Fe(7)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. In the ninth Fe site, Fe(9) is bonded to two equivalent O(11), two equivalent O(12), and two equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Fe(4)O4 tetrahedra, corners with four equivalent Fe(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(2), one Fe(3), and one Fe(4) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Fe(2), one Fe(3), one Fe(4), and one Fe(9) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(2), one Fe(3), and one Fe(6) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(2), one Fe(3), and one Fe(5) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Fe(2), one Fe(5), one Fe(6), and one Fe(7) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Fe(3), one Fe(5), one Fe(6), and one Fe(7) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(4), one Fe(5), and one Fe(6) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Fe(4), one Fe(5), one Fe(6), and one Fe(8) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(5), one Fe(7), and one Fe(8) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(6), one Fe(7), and one Fe(8) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(1), one Fe(2), and one Fe(9) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(1), one Fe(3), and one Fe(9) atom.
Li(Fe2O3)4 is Spinel-like structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(10), two equivalent O(7), and two equivalent O(9) atoms to form LiO6 octahedra that share corners with two equivalent Fe(4)O4 tetrahedra, corners with four equivalent Fe(7)O4 tetrahedra, edges with two equivalent Fe(5)O6 octahedra, edges with two equivalent Fe(6)O6 octahedra, and edges with two equivalent Fe(8)O6 octahedra. Both Li(1)-O(10) bond lengths are 2.14 Å. Both Li(1)-O(7) bond lengths are 2.15 Å. Both Li(1)-O(9) bond lengths are 2.15 Å. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(11), and two equivalent O(12) atoms to form LiO6 octahedra that share corners with two equivalent Fe(4)O4 tetrahedra, corners with four equivalent Fe(1)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(9)O6 octahedra. Both Li(2)-O(1) bond lengths are 2.17 Å. Both Li(2)-O(11) bond lengths are 2.14 Å. Both Li(2)-O(12) bond lengths are 2.16 Å. There are nine inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(12), one O(3), and one O(4) atom to form FeO4 tetrahedra that share  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Fe(9)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, and corners with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-61°. The Fe(1)-O(11) bond length is 1.94 Å. The Fe(1)-O(12) bond length is 1.88 Å. The Fe(1)-O(3) bond length is 1.96 Å. The Fe(1)-O(4) bond length is 1.96 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(11), one O(2), one O(3), one O(4), and one O(5) atom to form FeO6 octahedra that share  a cornercorner with one Fe(7)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, corners with three equivalent Fe(1)O4 tetrahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra,  an edgeedge with one Fe(9)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The Fe(2)-O(1) bond length is 2.00 Å. The Fe(2)-O(11) bond length is 2.01 Å. The Fe(2)-O(2) bond length is 2.07 Å. The Fe(2)-O(3) bond length is 2.05 Å. The Fe(2)-O(4) bond length is 2.09 Å. The Fe(2)-O(5) bond length is 2.12 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(12), one O(2), one O(3), one O(4), and one O(6) atom to form FeO6 octahedra that share  a cornercorner with one Fe(7)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, corners with three equivalent Fe(1)O4 tetrahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra,  an edgeedge with one Fe(6)O6 octahedra,  an edgeedge with one Fe(9)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The Fe(3)-O(1) bond length is 2.07 Å. The Fe(3)-O(12) bond length is 2.07 Å. The Fe(3)-O(2) bond length is 2.15 Å. The Fe(3)-O(3) bond length is 2.15 Å. The Fe(3)-O(4) bond length is 2.16 Å. The Fe(3)-O(6) bond length is 2.22 Å. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(2), one O(7), and one O(8) atom to form FeO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Fe(8)O6 octahedra,  a cornercorner with one Fe(9)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, and corners with two equivalent Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-59°. The Fe(4)-O(1) bond length is 1.88 Å. The Fe(4)-O(2) bond length is 1.93 Å. The Fe(4)-O(7) bond length is 1.94 Å. The Fe(4)-O(8) bond length is 1.99 Å. In the fifth Fe site, Fe(5) is bonded to one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Fe(1)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, corners with three equivalent Fe(7)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(8)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. The Fe(5)-O(4) bond length is 2.03 Å. The Fe(5)-O(5) bond length is 2.09 Å. The Fe(5)-O(6) bond length is 2.04 Å. The Fe(5)-O(7) bond length is 2.02 Å. The Fe(5)-O(8) bond length is 2.09 Å. The Fe(5)-O(9) bond length is 2.04 Å. In the sixth Fe site, Fe(6) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Fe(1)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra, corners with three equivalent Fe(7)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(8)O6 octahedra, and edges with two equivalent Fe(5)O6 octahedra. The Fe(6)-O(10) bond length is 2.04 Å. The Fe(6)-O(3) bond length is 2.05 Å. The Fe(6)-O(5) bond length is 2.10 Å. The Fe(6)-O(6) bond length is 2.04 Å. The Fe(6)-O(7) bond length is 2.02 Å. The Fe(6)-O(8) bond length is 2.10 Å. In the seventh Fe site, Fe(7) is bonded to one O(10), one O(5), one O(6), and one O(9) atom to form FeO4 tetrahedra that share  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 Fe(8)O6 octahedra, corners with three equivalent Fe(5)O6 octahedra, and corners with three equivalent Fe(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. The Fe(7)-O(10) bond length is 1.93 Å. The Fe(7)-O(5) bond length is 1.97 Å. The Fe(7)-O(6) bond length is 1.96 Å. The Fe(7)-O(9) bond length is 1.91 Å. In the eighth Fe site, Fe(8) is bonded to two equivalent O(10), two equivalent O(8), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with two equivalent Fe(4)O4 tetrahedra, corners with four equivalent Fe(7)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(5)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. Both Fe(8)-O(10) bond lengths are 2.05 Å. Both Fe(8)-O(8) bond lengths are 2.04 Å. Both Fe(8)-O(9) bond lengths are 2.05 Å. In the ninth Fe site, Fe(9) is bonded to two equivalent O(11), two equivalent O(12), and two equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Fe(4)O4 tetrahedra, corners with four equivalent Fe(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. Both Fe(9)-O(11) bond lengths are 2.06 Å. Both Fe(9)-O(12) bond lengths are 2.03 Å. Both Fe(9)-O(2) bond lengths are 2.07 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(2), one Fe(3), and one Fe(4) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Fe(2), one Fe(3), one Fe(4), and one Fe(9) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(2), one Fe(3), and one Fe(6) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Fe(1), one Fe(2), one Fe(3), and one Fe(5) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Fe(2), one Fe(5), one Fe(6), and one Fe(7) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Fe(3), one Fe(5), one Fe(6), and one Fe(7) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(4), one Fe(5), and one Fe(6) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Fe(4), one Fe(5), one Fe(6), and one Fe(8) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(5), one Fe(7), and one Fe(8) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(6), one Fe(7), and one Fe(8) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(1), one Fe(2), and one Fe(9) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(1), one Fe(3), and one Fe(9) atom.