Li2Mn3(FeO4)3 is Corundum-derived 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(1), two equivalent O(2), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(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 12-15°. In the second Li site, Li(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)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 13-15°. In the second Mn site, Mn(2) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Mn(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Fe(1), and one Fe(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(1), one Fe(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(1), one Mn(2), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one Fe(2) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(2), and two equivalent Fe(2) atoms.
Li2Mn3(FeO4)3 is Corundum-derived 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(1), two equivalent O(2), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(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 12-15°. Both Li(1)-O(1) bond lengths are 2.21 Å. Both Li(1)-O(2) bond lengths are 2.30 Å. Both Li(1)-O(5) bond lengths are 2.29 Å. In the second Li site, Li(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. Both Li(2)-O(3) bond lengths are 2.29 Å. Both Li(2)-O(4) bond lengths are 2.19 Å. Both Li(2)-O(6) bond lengths are 2.19 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)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 13-15°. The Mn(1)-O(2) bond length is 1.99 Å. The Mn(1)-O(3) bond length is 1.91 Å. The Mn(1)-O(4) bond length is 1.93 Å. The Mn(1)-O(5) bond length is 1.92 Å. There is one shorter (1.94 Å) and one longer (2.00 Å) Mn(1)-O(1) bond length. In the second Mn site, Mn(2) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. Both Mn(2)-O(4) bond lengths are 1.94 Å. Both Mn(2)-O(5) bond lengths are 1.98 Å. Both Mn(2)-O(6) bond lengths are 1.92 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. Both Fe(1)-O(1) bond lengths are 1.95 Å. Both Fe(1)-O(2) bond lengths are 1.88 Å. Both Fe(1)-O(3) bond lengths are 1.98 Å. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. The Fe(2)-O(2) bond length is 2.01 Å. The Fe(2)-O(3) bond length is 2.04 Å. The Fe(2)-O(4) bond length is 2.06 Å. The Fe(2)-O(5) bond length is 2.07 Å. There is one shorter (1.99 Å) and one longer (2.03 Å) Fe(2)-O(6) bond length. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Mn(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Fe(1), and one Fe(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(1), one Fe(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(1), one Mn(2), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one Fe(2) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(2), and two equivalent Fe(2) atoms.