Li12Mn2Fe3O16 crystallizes in the triclinic P1 space group. There are twelve inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(12), one O(16), one O(4), one O(6), and one O(7) atom to form distorted LiO6 octahedra that share corners with two equivalent Li(7)O6 octahedra, corners with three equivalent Li(4)O6 octahedra,  an edgeedge with one Li(11)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and  a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-53°. In the second Li site, Li(2) is bonded to one O(1), one O(13), one O(15), and one O(5) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(7)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with three equivalent Li(11)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-70°. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(15), one O(2), one O(3), one O(6), one O(7), and one O(8) atom. In the fourth Li site, Li(4) is bonded to one O(1), one O(10), one O(16), one O(4), one O(5), and one O(9) atom to form distorted LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(11)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 8-47°. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(5), one O(8), and one O(9) atom. In the sixth Li site, Li(6) is bonded to one O(10), one O(14), one O(16), one O(2), one O(6), and one O(7) atom to form LiO6 octahedra that share corners with two equivalent Li(7)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra,  an edgeedge with one Li(11)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-58°. In the seventh Li site, Li(7) is bonded to one O(11), one O(12), one O(15), one O(2), one O(3), and one O(7) atom to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and  a faceface with one Li(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. In the eighth Li site, Li(8) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(2), one O(3), one O(6), and one O(8) atom. In the ninth Li site, Li(9) is bonded to one O(12), one O(14), one O(16), one O(2), one O(4), and one O(7) atom to form distorted LiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(11)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and  a faceface with one Li(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-51°. In the tenth Li site, Li(10) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(13), one O(15), one O(3), and one O(9) atom. In the eleventh Li site, Li(11) is bonded to one O(1), one O(10), one O(13), one O(14), one O(4), and one O(5) atom to form distorted LiO6 octahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and  a faceface with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-12°. In the twelfth Li site, Li(12) is bonded in a 6-coordinate geometry to one O(13), one O(15), one O(3), one O(5), one O(8), and one O(9) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(11), one O(13), one O(3), one O(5), and one O(8) atom to form distorted MnO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and  a faceface with one Li(11)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-51°. In the second Mn site, Mn(2) is bonded to one O(10), one O(12), one O(14), one O(2), one O(4), and one O(6) atom to form MnO6 octahedra that share corners with two equivalent Li(7)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Li(11)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Li(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-48°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(13), one O(14), one O(16), one O(4), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with three equivalent Li(9)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(11)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 6-50°. In the second Fe site, Fe(2) is bonded to one O(11), one O(12), one O(15), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Li(9)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-52°. In the third Fe site, Fe(3) is bonded to one O(10), one O(13), one O(14), one O(16), one O(5), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with three equivalent Li(6)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(11)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 5-51°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 7-coordinate geometry to one Li(10), one Li(11), one Li(2), one Li(4), one Li(5), one Mn(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(3), one Li(6), one Li(7), one Li(8), one Li(9), and one Mn(2) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(10), one Li(12), one Li(3), one Li(7), one Li(8), and one Mn(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(11), one Li(4), one Li(9), one Mn(2), and one Fe(1) atom to form OLi4MnFe octahedra that share edges with two equivalent O(14)Li3MnFe2 octahedra, edges with two equivalent O(16)Li4Fe2 octahedra, edges with two equivalent O(10)Li4MnFe octahedra, and  an edgeedge with one O(9)Li4Fe2 pentagonal pyramid. In the fifth O site, O(5) is bonded in a 7-coordinate geometry to one Li(11), one Li(12), one Li(2), one Li(4), one Li(5), one Mn(1), and one Fe(3) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), one Li(6), one Li(8), one Mn(2), and one Fe(2) atom. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), one Li(6), one Li(7), one Li(9), and one Fe(2) atom. In the eighth O site, O(8) is bonded to one Li(12), one Li(3), one Li(5), one Li(8), one Mn(1), and one Fe(2) atom to form OLi4MnFe octahedra that share  a cornercorner with one O(15)Li5Fe octahedra,  an edgeedge with one O(15)Li5Fe octahedra, edges with two equivalent O(11)Li4MnFe octahedra, and  an edgeedge with one O(9)Li4Fe2 pentagonal pyramid. The corner-sharing octahedral tilt angles are 81°. In the ninth O site, O(9) is bonded to one Li(10), one Li(12), one Li(4), one Li(5), one Fe(1), and one Fe(3) atom to form distorted OLi4Fe2 pentagonal pyramids that share corners with two equivalent O(15)Li5Fe octahedra, corners with three equivalent O(16)Li4Fe2 octahedra,  an edgeedge with one O(14)Li3MnFe2 octahedra,  an edgeedge with one O(10)Li4MnFe octahedra,  an edgeedge with one O(11)Li4MnFe octahedra,  an edgeedge with one O(4)Li4MnFe octahedra, and  an edgeedge with one O(8)Li4MnFe octahedra. The corner-sharing octahedral tilt angles range from 3-17°. In the tenth O site, O(10) is bonded to one Li(1), one Li(11), one Li(4), one Li(6), one Mn(2), and one Fe(3) atom to form OLi4MnFe octahedra that share edges with two equivalent O(14)Li3MnFe2 octahedra, edges with two equivalent O(16)Li4Fe2 octahedra, edges with two equivalent O(4)Li4MnFe octahedra, and  an edgeedge with one O(9)Li4Fe2 pentagonal pyramid. In the eleventh O site, O(11) is bonded to one Li(10), one Li(5), one Li(7), one Li(8), one Mn(1), and one Fe(2) atom to form OLi4MnFe octahedra that share  a cornercorner with one O(15)Li5Fe octahedra,  an edgeedge with one O(15)Li5Fe octahedra, edges with two equivalent O(8)Li4MnFe octahedra, and  an edgeedge with one O(9)Li4Fe2 pentagonal pyramid. The corner-sharing octahedral tilt angles are 80°. In the twelfth O site, O(12) is bonded in a 6-coordinate geometry to one Li(1), one Li(7), one Li(8), one Li(9), one Mn(2), and one Fe(2) atom. In the thirteenth O site, O(13) is bonded in a 7-coordinate geometry to one Li(10), one Li(11), one Li(12), one Li(2), one Mn(1), one Fe(1), and one Fe(3) atom. In the fourteenth O site, O(14) is bonded to one Li(11), one Li(6), one Li(9), one Mn(2), one Fe(1), and one Fe(3) atom to form OLi3MnFe2 octahedra that share edges with two equivalent O(16)Li4Fe2 octahedra, edges with two equivalent O(10)Li4MnFe octahedra, edges with two equivalent O(4)Li4MnFe octahedra, and  an edgeedge with one O(9)Li4Fe2 pentagonal pyramid. In the fifteenth O site, O(15) is bonded to one Li(10), one Li(12), one Li(2), one Li(3), one Li(7), and one Fe(2) atom to form distorted OLi5Fe octahedra that share  a cornercorner with one O(11)Li4MnFe octahedra,  a cornercorner with one O(8)Li4MnFe octahedra, corners with two equivalent O(9)Li4Fe2 pentagonal pyramids,  an edgeedge with one O(11)Li4MnFe octahedra, and  an edgeedge with one O(8)Li4MnFe octahedra. The corner-sharing octahedral tilt angles range from 80-81°. In the sixteenth O site, O(16) is bonded to one Li(1), one Li(4), one Li(6), one Li(9), one Fe(1), and one Fe(3) atom to form distorted OLi4Fe2 octahedra that share corners with three equivalent O(9)Li4Fe2 pentagonal pyramids, edges with two equivalent O(14)Li3MnFe2 octahedra, edges with two equivalent O(10)Li4MnFe octahedra, and edges with two equivalent O(4)Li4MnFe octahedra.
Li12Mn2Fe3O16 crystallizes in the triclinic P1 space group. There are twelve inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(12), one O(16), one O(4), one O(6), and one O(7) atom to form distorted LiO6 octahedra that share corners with two equivalent Li(7)O6 octahedra, corners with three equivalent Li(4)O6 octahedra,  an edgeedge with one Li(11)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and  a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-53°. The Li(1)-O(10) bond length is 1.99 Å. The Li(1)-O(12) bond length is 2.13 Å. The Li(1)-O(16) bond length is 2.05 Å. The Li(1)-O(4) bond length is 2.03 Å. The Li(1)-O(6) bond length is 2.13 Å. The Li(1)-O(7) bond length is 2.17 Å. In the second Li site, Li(2) is bonded to one O(1), one O(13), one O(15), and one O(5) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(7)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with three equivalent Li(11)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-70°. The Li(2)-O(1) bond length is 1.87 Å. The Li(2)-O(13) bond length is 1.92 Å. The Li(2)-O(15) bond length is 1.88 Å. The Li(2)-O(5) bond length is 1.89 Å. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(15), one O(2), one O(3), one O(6), one O(7), and one O(8) atom. The Li(3)-O(15) bond length is 2.02 Å. The Li(3)-O(2) bond length is 2.49 Å. The Li(3)-O(3) bond length is 1.97 Å. The Li(3)-O(6) bond length is 2.13 Å. The Li(3)-O(7) bond length is 2.10 Å. The Li(3)-O(8) bond length is 2.12 Å. In the fourth Li site, Li(4) is bonded to one O(1), one O(10), one O(16), one O(4), one O(5), and one O(9) atom to form distorted LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(11)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 8-47°. The Li(4)-O(1) bond length is 2.34 Å. The Li(4)-O(10) bond length is 2.04 Å. The Li(4)-O(16) bond length is 1.99 Å. The Li(4)-O(4) bond length is 2.04 Å. The Li(4)-O(5) bond length is 2.23 Å. The Li(4)-O(9) bond length is 2.07 Å. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(5), one O(8), and one O(9) atom. The Li(5)-O(1) bond length is 2.25 Å. The Li(5)-O(11) bond length is 2.01 Å. The Li(5)-O(5) bond length is 2.20 Å. The Li(5)-O(8) bond length is 2.01 Å. The Li(5)-O(9) bond length is 1.93 Å. In the sixth Li site, Li(6) is bonded to one O(10), one O(14), one O(16), one O(2), one O(6), and one O(7) atom to form LiO6 octahedra that share corners with two equivalent Li(7)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra,  an edgeedge with one Li(11)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(9)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-58°. The Li(6)-O(10) bond length is 2.23 Å. The Li(6)-O(14) bond length is 2.17 Å. The Li(6)-O(16) bond length is 2.30 Å. The Li(6)-O(2) bond length is 2.01 Å. The Li(6)-O(6) bond length is 2.17 Å. The Li(6)-O(7) bond length is 2.16 Å. In the seventh Li site, Li(7) is bonded to one O(11), one O(12), one O(15), one O(2), one O(3), and one O(7) atom to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and  a faceface with one Li(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. The Li(7)-O(11) bond length is 2.10 Å. The Li(7)-O(12) bond length is 2.15 Å. The Li(7)-O(15) bond length is 2.04 Å. The Li(7)-O(2) bond length is 2.26 Å. The Li(7)-O(3) bond length is 2.01 Å. The Li(7)-O(7) bond length is 2.24 Å. In the eighth Li site, Li(8) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(2), one O(3), one O(6), and one O(8) atom. The Li(8)-O(11) bond length is 2.04 Å. The Li(8)-O(12) bond length is 2.10 Å. The Li(8)-O(2) bond length is 2.00 Å. The Li(8)-O(3) bond length is 2.45 Å. The Li(8)-O(6) bond length is 2.26 Å. The Li(8)-O(8) bond length is 2.10 Å. In the ninth Li site, Li(9) is bonded to one O(12), one O(14), one O(16), one O(2), one O(4), and one O(7) atom to form distorted LiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Li(11)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and  a faceface with one Li(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-51°. The Li(9)-O(12) bond length is 2.21 Å. The Li(9)-O(14) bond length is 2.07 Å. The Li(9)-O(16) bond length is 2.42 Å. The Li(9)-O(2) bond length is 2.02 Å. The Li(9)-O(4) bond length is 2.19 Å. The Li(9)-O(7) bond length is 2.08 Å. In the tenth Li site, Li(10) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(13), one O(15), one O(3), and one O(9) atom. The Li(10)-O(1) bond length is 2.49 Å. The Li(10)-O(11) bond length is 1.89 Å. The Li(10)-O(13) bond length is 2.27 Å. The Li(10)-O(15) bond length is 2.09 Å. The Li(10)-O(3) bond length is 1.88 Å. The Li(10)-O(9) bond length is 2.20 Å. In the eleventh Li site, Li(11) is bonded to one O(1), one O(10), one O(13), one O(14), one O(4), and one O(5) atom to form distorted LiO6 octahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and  a faceface with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-12°. The Li(11)-O(1) bond length is 2.19 Å. The Li(11)-O(10) bond length is 2.08 Å. The Li(11)-O(13) bond length is 2.11 Å. The Li(11)-O(14) bond length is 2.10 Å. The Li(11)-O(4) bond length is 2.11 Å. The Li(11)-O(5) bond length is 2.38 Å. In the twelfth Li site, Li(12) is bonded in a 6-coordinate geometry to one O(13), one O(15), one O(3), one O(5), one O(8), and one O(9) atom. The Li(12)-O(13) bond length is 2.32 Å. The Li(12)-O(15) bond length is 2.04 Å. The Li(12)-O(3) bond length is 1.88 Å. The Li(12)-O(5) bond length is 2.42 Å. The Li(12)-O(8) bond length is 1.93 Å. The Li(12)-O(9) bond length is 2.18 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(11), one O(13), one O(3), one O(5), and one O(8) atom to form distorted MnO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and  a faceface with one Li(11)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-51°. The Mn(1)-O(1) bond length is 1.96 Å. The Mn(1)-O(11) bond length is 1.94 Å. The Mn(1)-O(13) bond length is 2.33 Å. The Mn(1)-O(3) bond length is 1.84 Å. The Mn(1)-O(5) bond length is 1.98 Å. The Mn(1)-O(8) bond length is 1.95 Å. In the second Mn site, Mn(2) is bonded to one O(10), one O(12), one O(14), one O(2), one O(4), and one O(6) atom to form MnO6 octahedra that share corners with two equivalent Li(7)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Li(11)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Li(9)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-48°. The Mn(2)-O(10) bond length is 2.00 Å. The Mn(2)-O(12) bond length is 1.94 Å. The Mn(2)-O(14) bond length is 2.06 Å. The Mn(2)-O(2) bond length is 1.83 Å. The Mn(2)-O(4) bond length is 1.98 Å. The Mn(2)-O(6) bond length is 1.96 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(13), one O(14), one O(16), one O(4), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with three equivalent Li(9)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(11)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 6-50°. The Fe(1)-O(1) bond length is 2.04 Å. The Fe(1)-O(13) bond length is 2.07 Å. The Fe(1)-O(14) bond length is 2.06 Å. The Fe(1)-O(16) bond length is 1.97 Å. The Fe(1)-O(4) bond length is 1.95 Å. The Fe(1)-O(9) bond length is 2.00 Å. In the second Fe site, Fe(2) is bonded to one O(11), one O(12), one O(15), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Li(9)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-52°. The Fe(2)-O(11) bond length is 2.14 Å. The Fe(2)-O(12) bond length is 2.13 Å. The Fe(2)-O(15) bond length is 1.85 Å. The Fe(2)-O(6) bond length is 2.02 Å. The Fe(2)-O(7) bond length is 1.84 Å. The Fe(2)-O(8) bond length is 2.07 Å. In the third Fe site, Fe(3) is bonded to one O(10), one O(13), one O(14), one O(16), one O(5), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with three equivalent Li(6)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(11)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 5-51°. The Fe(3)-O(10) bond length is 1.96 Å. The Fe(3)-O(13) bond length is 2.13 Å. The Fe(3)-O(14) bond length is 2.11 Å. The Fe(3)-O(16) bond length is 1.91 Å. The Fe(3)-O(5) bond length is 2.02 Å. The Fe(3)-O(9) bond length is 1.92 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 7-coordinate geometry to one Li(10), one Li(11), one Li(2), one Li(4), one Li(5), one Mn(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(3), one Li(6), one Li(7), one Li(8), one Li(9), and one Mn(2) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(10), one Li(12), one Li(3), one Li(7), one Li(8), and one Mn(1) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(11), one Li(4), one Li(9), one Mn(2), and one Fe(1) atom to form OLi4MnFe octahedra that share edges with two equivalent O(14)Li3MnFe2 octahedra, edges with two equivalent O(16)Li4Fe2 octahedra, edges with two equivalent O(10)Li4MnFe octahedra, and  an edgeedge with one O(9)Li4Fe2 pentagonal pyramid. In the fifth O site, O(5) is bonded in a 7-coordinate geometry to one Li(11), one Li(12), one Li(2), one Li(4), one Li(5), one Mn(1), and one Fe(3) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), one Li(6), one Li(8), one Mn(2), and one Fe(2) atom. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), one Li(6), one Li(7), one Li(9), and one Fe(2) atom. In the eighth O site, O(8) is bonded to one Li(12), one Li(3), one Li(5), one Li(8), one Mn(1), and one Fe(2) atom to form OLi4MnFe octahedra that share  a cornercorner with one O(15)Li5Fe octahedra,  an edgeedge with one O(15)Li5Fe octahedra, edges with two equivalent O(11)Li4MnFe octahedra, and  an edgeedge with one O(9)Li4Fe2 pentagonal pyramid. The corner-sharing octahedral tilt angles are 81°. In the ninth O site, O(9) is bonded to one Li(10), one Li(12), one Li(4), one Li(5), one Fe(1), and one Fe(3) atom to form distorted OLi4Fe2 pentagonal pyramids that share corners with two equivalent O(15)Li5Fe octahedra, corners with three equivalent O(16)Li4Fe2 octahedra,  an edgeedge with one O(14)Li3MnFe2 octahedra,  an edgeedge with one O(10)Li4MnFe octahedra,  an edgeedge with one O(11)Li4MnFe octahedra,  an edgeedge with one O(4)Li4MnFe octahedra, and  an edgeedge with one O(8)Li4MnFe octahedra. The corner-sharing octahedral tilt angles range from 3-17°. In the tenth O site, O(10) is bonded to one Li(1), one Li(11), one Li(4), one Li(6), one Mn(2), and one Fe(3) atom to form OLi4MnFe octahedra that share edges with two equivalent O(14)Li3MnFe2 octahedra, edges with two equivalent O(16)Li4Fe2 octahedra, edges with two equivalent O(4)Li4MnFe octahedra, and  an edgeedge with one O(9)Li4Fe2 pentagonal pyramid. In the eleventh O site, O(11) is bonded to one Li(10), one Li(5), one Li(7), one Li(8), one Mn(1), and one Fe(2) atom to form OLi4MnFe octahedra that share  a cornercorner with one O(15)Li5Fe octahedra,  an edgeedge with one O(15)Li5Fe octahedra, edges with two equivalent O(8)Li4MnFe octahedra, and  an edgeedge with one O(9)Li4Fe2 pentagonal pyramid. The corner-sharing octahedral tilt angles are 80°. In the twelfth O site, O(12) is bonded in a 6-coordinate geometry to one Li(1), one Li(7), one Li(8), one Li(9), one Mn(2), and one Fe(2) atom. In the thirteenth O site, O(13) is bonded in a 7-coordinate geometry to one Li(10), one Li(11), one Li(12), one Li(2), one Mn(1), one Fe(1), and one Fe(3) atom. In the fourteenth O site, O(14) is bonded to one Li(11), one Li(6), one Li(9), one Mn(2), one Fe(1), and one Fe(3) atom to form OLi3MnFe2 octahedra that share edges with two equivalent O(16)Li4Fe2 octahedra, edges with two equivalent O(10)Li4MnFe octahedra, edges with two equivalent O(4)Li4MnFe octahedra, and  an edgeedge with one O(9)Li4Fe2 pentagonal pyramid. In the fifteenth O site, O(15) is bonded to one Li(10), one Li(12), one Li(2), one Li(3), one Li(7), and one Fe(2) atom to form distorted OLi5Fe octahedra that share  a cornercorner with one O(11)Li4MnFe octahedra,  a cornercorner with one O(8)Li4MnFe octahedra, corners with two equivalent O(9)Li4Fe2 pentagonal pyramids,  an edgeedge with one O(11)Li4MnFe octahedra, and  an edgeedge with one O(8)Li4MnFe octahedra. The corner-sharing octahedral tilt angles range from 80-81°. In the sixteenth O site, O(16) is bonded to one Li(1), one Li(4), one Li(6), one Li(9), one Fe(1), and one Fe(3) atom to form distorted OLi4Fe2 octahedra that share corners with three equivalent O(9)Li4Fe2 pentagonal pyramids, edges with two equivalent O(14)Li3MnFe2 octahedra, edges with two equivalent O(10)Li4MnFe octahedra, and edges with two equivalent O(4)Li4MnFe octahedra.