Li13Mn2O12 crystallizes in the triclinic P1 space group. There are thirteen inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(12), one O(2), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Li(6)O4 trigonal pyramids,  an edgeedge with one Mn(1)O6 octahedra, and  an edgeedge with one Li(13)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-52°. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(2), one O(5), and one O(9) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(10), one O(11), one O(3), one O(6), and one O(7) atom. In the fourth Li site, Li(4) is bonded in a 3-coordinate geometry to one O(1), one O(12), one O(4), and one O(8) atom. In the fifth Li site, Li(5) is bonded to one O(1), one O(4), one O(8), and one O(9) atom to form LiO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(6)O4 trigonal pyramid,  an edgeedge with one Mn(1)O6 octahedra, and  an edgeedge with one Li(13)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 17-60°. In the sixth Li site, Li(6) is bonded to one O(2), one O(5), one O(7), and one O(9) atom to form distorted LiO4 trigonal pyramids that share corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one Li(5)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra, and  an edgeedge with one Li(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 12-54°. In the seventh Li site, Li(7) is bonded in a 4-coordinate geometry to one O(3), one O(6), one O(7), and one O(8) atom. In the eighth Li site, Li(8) is bonded to one O(10), one O(5), one O(6), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, and  an edgeedge with one Li(6)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 26-56°. In the ninth Li site, Li(9) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(4), one O(6), and one O(8) atom. In the tenth Li site, Li(10) is bonded in a 3-coordinate geometry to one O(1), one O(10), one O(12), and one O(5) atom. In the eleventh Li site, Li(11) is bonded in a 5-coordinate geometry to one O(10), one O(2), one O(3), one O(6), and one O(7) atom. In the twelfth Li site, Li(12) is bonded in a 4-coordinate geometry to one O(1), one O(11), one O(3), one O(4), and one O(8) atom. In the thirteenth Li site, Li(13) is bonded to one O(1), one O(11), one O(12), and one O(4) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Li(1)O4 tetrahedra, and  an edgeedge with one Li(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-55°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(12), one O(4), one O(5), one O(8), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(13)O4 tetrahedra,  a cornercorner with one Li(8)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Li(6)O4 trigonal pyramids,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(13)O4 tetrahedra, and  an edgeedge with one Li(5)O4 tetrahedra. In the second Mn site, Mn(2) is bonded to one O(10), one O(11), one O(2), one O(3), one O(6), and one O(7) atom to form MnO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(13)O4 tetrahedra,  a cornercorner with one Li(8)O4 tetrahedra,  an edgeedge with one Li(8)O4 tetrahedra, and  an edgeedge with one Li(6)O4 trigonal pyramid. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(10), one Li(12), one Li(13), one Li(4), one Li(5), and one Mn(1) atom to form a mixture of distorted edge and corner-sharing OLi6Mn pentagonal bipyramids. In the second O site, O(2) is bonded to one Li(1), one Li(11), one Li(2), one Li(6), and one Mn(2) atom to form distorted OLi4Mn trigonal bipyramids that share  a cornercorner with one O(1)Li6Mn pentagonal bipyramid and  an edgeedge with one O(5)Li4Mn trigonal bipyramid. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(11), one Li(12), one Li(3), one Li(7), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(12), one Li(13), one Li(4), one Li(5), one Li(9), and one Mn(1) atom. In the fifth O site, O(5) is bonded to one Li(10), one Li(2), one Li(6), one Li(8), and one Mn(1) atom to form distorted OLi4Mn trigonal bipyramids that share  an edgeedge with one O(1)Li6Mn pentagonal bipyramid and  an edgeedge with one O(2)Li4Mn trigonal bipyramid. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Li(11), one Li(3), one Li(7), one Li(8), one Li(9), and one Mn(2) atom. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one Li(11), one Li(3), one Li(6), one Li(7), one Li(8), and one Mn(2) atom. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Li(12), one Li(4), one Li(5), one Li(7), one Li(9), and one Mn(1) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(5), one Li(6), and one Mn(1) atom. In the tenth O site, O(10) is bonded in a 6-coordinate geometry to one Li(10), one Li(11), one Li(2), one Li(3), one Li(8), and one Mn(2) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Li(12), one Li(13), one Li(3), one Li(9), and one Mn(2) atom. In the twelfth O site, O(12) is bonded in a 6-coordinate geometry to one Li(1), one Li(10), one Li(13), one Li(2), one Li(4), and one Mn(1) atom.
Li13Mn2O12 crystallizes in the triclinic P1 space group. There are thirteen inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(12), one O(2), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Li(6)O4 trigonal pyramids,  an edgeedge with one Mn(1)O6 octahedra, and  an edgeedge with one Li(13)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-52°. The Li(1)-O(1) bond length is 2.03 Å. The Li(1)-O(12) bond length is 1.95 Å. The Li(1)-O(2) bond length is 1.96 Å. The Li(1)-O(9) bond length is 1.94 Å. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(2), one O(5), and one O(9) atom. The Li(2)-O(10) bond length is 1.95 Å. The Li(2)-O(12) bond length is 2.09 Å. The Li(2)-O(2) bond length is 2.04 Å. The Li(2)-O(5) bond length is 1.93 Å. The Li(2)-O(9) bond length is 2.40 Å. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(10), one O(11), one O(3), one O(6), and one O(7) atom. The Li(3)-O(10) bond length is 2.01 Å. The Li(3)-O(11) bond length is 2.01 Å. The Li(3)-O(3) bond length is 2.32 Å. The Li(3)-O(6) bond length is 1.87 Å. The Li(3)-O(7) bond length is 2.34 Å. In the fourth Li site, Li(4) is bonded in a 3-coordinate geometry to one O(1), one O(12), one O(4), and one O(8) atom. The Li(4)-O(1) bond length is 1.97 Å. The Li(4)-O(12) bond length is 2.02 Å. The Li(4)-O(4) bond length is 2.06 Å. The Li(4)-O(8) bond length is 2.45 Å. In the fifth Li site, Li(5) is bonded to one O(1), one O(4), one O(8), and one O(9) atom to form LiO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(6)O4 trigonal pyramid,  an edgeedge with one Mn(1)O6 octahedra, and  an edgeedge with one Li(13)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 17-60°. The Li(5)-O(1) bond length is 2.03 Å. The Li(5)-O(4) bond length is 1.93 Å. The Li(5)-O(8) bond length is 1.96 Å. The Li(5)-O(9) bond length is 1.91 Å. In the sixth Li site, Li(6) is bonded to one O(2), one O(5), one O(7), and one O(9) atom to form distorted LiO4 trigonal pyramids that share corners with two equivalent Mn(1)O6 octahedra,  a cornercorner with one Li(5)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra, and  an edgeedge with one Li(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 12-54°. The Li(6)-O(2) bond length is 2.02 Å. The Li(6)-O(5) bond length is 2.00 Å. The Li(6)-O(7) bond length is 1.96 Å. The Li(6)-O(9) bond length is 1.88 Å. In the seventh Li site, Li(7) is bonded in a 4-coordinate geometry to one O(3), one O(6), one O(7), and one O(8) atom. The Li(7)-O(3) bond length is 1.96 Å. The Li(7)-O(6) bond length is 2.19 Å. The Li(7)-O(7) bond length is 1.94 Å. The Li(7)-O(8) bond length is 1.92 Å. In the eighth Li site, Li(8) is bonded to one O(10), one O(5), one O(6), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, and  an edgeedge with one Li(6)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 26-56°. The Li(8)-O(10) bond length is 1.97 Å. The Li(8)-O(5) bond length is 1.92 Å. The Li(8)-O(6) bond length is 1.89 Å. The Li(8)-O(7) bond length is 2.01 Å. In the ninth Li site, Li(9) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(4), one O(6), and one O(8) atom. The Li(9)-O(11) bond length is 1.96 Å. The Li(9)-O(4) bond length is 1.90 Å. The Li(9)-O(6) bond length is 1.89 Å. The Li(9)-O(8) bond length is 2.03 Å. In the tenth Li site, Li(10) is bonded in a 3-coordinate geometry to one O(1), one O(10), one O(12), and one O(5) atom. The Li(10)-O(1) bond length is 2.08 Å. The Li(10)-O(10) bond length is 2.41 Å. The Li(10)-O(12) bond length is 2.00 Å. The Li(10)-O(5) bond length is 1.94 Å. In the eleventh Li site, Li(11) is bonded in a 5-coordinate geometry to one O(10), one O(2), one O(3), one O(6), and one O(7) atom. The Li(11)-O(10) bond length is 2.30 Å. The Li(11)-O(2) bond length is 2.01 Å. The Li(11)-O(3) bond length is 1.98 Å. The Li(11)-O(6) bond length is 2.35 Å. The Li(11)-O(7) bond length is 1.88 Å. In the twelfth Li site, Li(12) is bonded in a 4-coordinate geometry to one O(1), one O(11), one O(3), one O(4), and one O(8) atom. The Li(12)-O(1) bond length is 2.13 Å. The Li(12)-O(11) bond length is 2.04 Å. The Li(12)-O(3) bond length is 1.96 Å. The Li(12)-O(4) bond length is 2.51 Å. The Li(12)-O(8) bond length is 1.96 Å. In the thirteenth Li site, Li(13) is bonded to one O(1), one O(11), one O(12), and one O(4) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Li(1)O4 tetrahedra, and  an edgeedge with one Li(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-55°. The Li(13)-O(1) bond length is 2.02 Å. The Li(13)-O(11) bond length is 1.92 Å. The Li(13)-O(12) bond length is 2.00 Å. The Li(13)-O(4) bond length is 1.99 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(12), one O(4), one O(5), one O(8), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(13)O4 tetrahedra,  a cornercorner with one Li(8)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Li(6)O4 trigonal pyramids,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(13)O4 tetrahedra, and  an edgeedge with one Li(5)O4 tetrahedra. The Mn(1)-O(1) bond length is 2.01 Å. The Mn(1)-O(12) bond length is 1.96 Å. The Mn(1)-O(4) bond length is 1.91 Å. The Mn(1)-O(5) bond length is 1.93 Å. The Mn(1)-O(8) bond length is 1.96 Å. The Mn(1)-O(9) bond length is 1.92 Å. In the second Mn site, Mn(2) is bonded to one O(10), one O(11), one O(2), one O(3), one O(6), and one O(7) atom to form MnO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(13)O4 tetrahedra,  a cornercorner with one Li(8)O4 tetrahedra,  an edgeedge with one Li(8)O4 tetrahedra, and  an edgeedge with one Li(6)O4 trigonal pyramid. The Mn(2)-O(10) bond length is 1.96 Å. The Mn(2)-O(11) bond length is 1.94 Å. The Mn(2)-O(2) bond length is 1.91 Å. The Mn(2)-O(3) bond length is 1.97 Å. The Mn(2)-O(6) bond length is 1.92 Å. The Mn(2)-O(7) bond length is 1.92 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(10), one Li(12), one Li(13), one Li(4), one Li(5), and one Mn(1) atom to form a mixture of distorted edge and corner-sharing OLi6Mn pentagonal bipyramids. In the second O site, O(2) is bonded to one Li(1), one Li(11), one Li(2), one Li(6), and one Mn(2) atom to form distorted OLi4Mn trigonal bipyramids that share  a cornercorner with one O(1)Li6Mn pentagonal bipyramid and  an edgeedge with one O(5)Li4Mn trigonal bipyramid. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(11), one Li(12), one Li(3), one Li(7), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(12), one Li(13), one Li(4), one Li(5), one Li(9), and one Mn(1) atom. In the fifth O site, O(5) is bonded to one Li(10), one Li(2), one Li(6), one Li(8), and one Mn(1) atom to form distorted OLi4Mn trigonal bipyramids that share  an edgeedge with one O(1)Li6Mn pentagonal bipyramid and  an edgeedge with one O(2)Li4Mn trigonal bipyramid. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Li(11), one Li(3), one Li(7), one Li(8), one Li(9), and one Mn(2) atom. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one Li(11), one Li(3), one Li(6), one Li(7), one Li(8), and one Mn(2) atom. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Li(12), one Li(4), one Li(5), one Li(7), one Li(9), and one Mn(1) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(5), one Li(6), and one Mn(1) atom. In the tenth O site, O(10) is bonded in a 6-coordinate geometry to one Li(10), one Li(11), one Li(2), one Li(3), one Li(8), and one Mn(2) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Li(12), one Li(13), one Li(3), one Li(9), and one Mn(2) atom. In the twelfth O site, O(12) is bonded in a 6-coordinate geometry to one Li(1), one Li(10), one Li(13), one Li(2), one Li(4), and one Mn(1) atom.