Li5Mn6(BO3)6 crystallizes in the monoclinic Pm space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(13), one O(3), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with two equivalent Mn(1)O5 square pyramids, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Mn(2)O5 trigonal bipyramids, and corners with two equivalent Mn(3)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded to one O(12), one O(2), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with two equivalent Mn(1)O5 square pyramids, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Mn(2)O5 trigonal bipyramids, and corners with two equivalent Mn(3)O5 trigonal bipyramids. In the third Li site, Li(3) is bonded to one O(10), one O(7), and two equivalent O(6) atoms to form LiO4 tetrahedra that share corners with two equivalent Mn(1)O5 square pyramids, corners with two equivalent Mn(2)O5 trigonal bipyramids, and corners with two equivalent Mn(3)O5 trigonal bipyramids. In the fourth Li site, Li(4) is bonded to one O(15), one O(4), and two equivalent O(9) atoms to form LiO4 tetrahedra that share corners with two equivalent Mn(1)O5 square pyramids, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Mn(2)O5 trigonal bipyramids, and corners with two equivalent Mn(3)O5 trigonal bipyramids. In the fifth Li site, Li(5) is bonded to one O(14), one O(5), and two equivalent O(9) atoms to form LiO4 tetrahedra that share corners with two equivalent Mn(1)O5 square pyramids, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Mn(2)O5 trigonal bipyramids, and corners with two equivalent Mn(3)O5 trigonal bipyramids. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(12), one O(13), one O(7), one O(8), and one O(9) atom to form distorted MnO5 square pyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra, and edges with two equivalent Mn(1)O5 square pyramids. In the second Mn site, Mn(2) is bonded to one O(1), one O(10), one O(11), one O(4), and one O(5) atom to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra, and edges with two equivalent Mn(2)O5 trigonal bipyramids. In the third Mn site, Mn(3) is bonded to one O(14), one O(15), one O(2), one O(3), and one O(6) atom to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra, and edges with two equivalent Mn(3)O5 trigonal bipyramids. There are five inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(5), and one O(7) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(8) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(10), one O(12), and one O(14) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(1), one O(6), and one O(9) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(11), one O(13), and one O(15) atom. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Mn(2), and one B(4) atom to form OLi2MnB tetrahedra that share  a cornercorner with one O(9)Li2MnB tetrahedra,  a cornercorner with one O(10)LiMn2B tetrahedra,  a cornercorner with one O(12)LiMn2B tetrahedra,  a cornercorner with one O(13)LiMn2B tetrahedra,  a cornercorner with one O(2)LiMn2B tetrahedra,  a cornercorner with one O(3)LiMn2B tetrahedra,  a cornercorner with one O(4)LiMn2B tetrahedra,  a cornercorner with one O(5)LiMn2B tetrahedra, and corners with two equivalent O(1)Li2MnB tetrahedra. In the second O site, O(2) is bonded to one Li(2), two equivalent Mn(3), and one B(1) atom to form distorted OLiMn2B tetrahedra that share  a cornercorner with one O(12)LiMn2B tetrahedra,  a cornercorner with one O(5)LiMn2B tetrahedra,  a cornercorner with one O(7)LiMn2B tetrahedra, corners with two equivalent O(1)Li2MnB tetrahedra, corners with two equivalent O(15)LiMn2B tetrahedra, and corners with two equivalent O(3)LiMn2B tetrahedra. In the third O site, O(3) is bonded to one Li(1), two equivalent Mn(3), and one B(2) atom to form distorted OLiMn2B tetrahedra that share  a cornercorner with one O(13)LiMn2B tetrahedra,  a cornercorner with one O(4)LiMn2B tetrahedra, corners with two equivalent O(1)Li2MnB tetrahedra, corners with two equivalent O(2)LiMn2B tetrahedra, and  an edgeedge with one O(15)LiMn2B tetrahedra. In the fourth O site, O(4) is bonded to one Li(4), two equivalent Mn(2), and one B(2) atom to form distorted OLiMn2B tetrahedra that share  a cornercorner with one O(15)LiMn2B tetrahedra,  a cornercorner with one O(3)LiMn2B tetrahedra, corners with two equivalent O(1)Li2MnB tetrahedra, corners with two equivalent O(9)Li2MnB tetrahedra, corners with two equivalent O(10)LiMn2B tetrahedra, and corners with two equivalent O(5)LiMn2B tetrahedra. In the fifth O site, O(5) is bonded to one Li(5), two equivalent Mn(2), and one B(1) atom to form distorted OLiMn2B tetrahedra that share  a cornercorner with one O(2)LiMn2B tetrahedra,  a cornercorner with one O(7)LiMn2B tetrahedra, corners with two equivalent O(1)Li2MnB tetrahedra, corners with two equivalent O(9)Li2MnB tetrahedra, corners with two equivalent O(4)LiMn2B tetrahedra, and  an edgeedge with one O(10)LiMn2B tetrahedra. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(3), and one B(4) atom. In the seventh O site, O(7) is bonded to one Li(3), two equivalent Mn(1), and one B(1) atom to form distorted OLiMn2B tetrahedra that share  a cornercorner with one O(10)LiMn2B tetrahedra,  a cornercorner with one O(2)LiMn2B tetrahedra,  a cornercorner with one O(5)LiMn2B tetrahedra, corners with two equivalent O(9)Li2MnB tetrahedra, corners with two equivalent O(13)LiMn2B tetrahedra, and  an edgeedge with one O(12)LiMn2B tetrahedra. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent Mn(1) and one B(2) atom. In the ninth O site, O(9) is bonded to one Li(4), one Li(5), one Mn(1), and one B(4) atom to form OLi2MnB tetrahedra that share  a cornercorner with one O(1)Li2MnB tetrahedra,  a cornercorner with one O(12)LiMn2B tetrahedra,  a cornercorner with one O(13)LiMn2B tetrahedra,  a cornercorner with one O(15)LiMn2B tetrahedra,  a cornercorner with one O(4)LiMn2B tetrahedra,  a cornercorner with one O(5)LiMn2B tetrahedra,  a cornercorner with one O(7)LiMn2B tetrahedra, and corners with two equivalent O(9)Li2MnB tetrahedra. In the tenth O site, O(10) is bonded to one Li(3), two equivalent Mn(2), and one B(3) atom to form distorted OLiMn2B tetrahedra that share  a cornercorner with one O(12)LiMn2B tetrahedra,  a cornercorner with one O(7)LiMn2B tetrahedra, corners with two equivalent O(1)Li2MnB tetrahedra, corners with two equivalent O(4)LiMn2B tetrahedra, and  an edgeedge with one O(5)LiMn2B tetrahedra. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn(2) and one B(5) atom. In the twelfth O site, O(12) is bonded to one Li(2), two equivalent Mn(1), and one B(3) atom to form distorted OLiMn2B tetrahedra that share  a cornercorner with one O(10)LiMn2B tetrahedra,  a cornercorner with one O(2)LiMn2B tetrahedra, corners with two equivalent O(1)Li2MnB tetrahedra, corners with two equivalent O(9)Li2MnB tetrahedra, corners with two equivalent O(13)LiMn2B tetrahedra, and  an edgeedge with one O(7)LiMn2B tetrahedra. In the thirteenth O site, O(13) is bonded to one Li(1), two equivalent Mn(1), and one B(5) atom to form distorted OLiMn2B tetrahedra that share  a cornercorner with one O(15)LiMn2B tetrahedra,  a cornercorner with one O(3)LiMn2B tetrahedra, corners with two equivalent O(1)Li2MnB tetrahedra, corners with two equivalent O(9)Li2MnB tetrahedra, corners with two equivalent O(12)LiMn2B tetrahedra, and corners with two equivalent O(7)LiMn2B tetrahedra. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Li(5), two equivalent Mn(3), and one B(3) atom. In the fifteenth O site, O(15) is bonded to one Li(4), two equivalent Mn(3), and one B(5) atom to form distorted OLiMn2B tetrahedra that share  a cornercorner with one O(13)LiMn2B tetrahedra,  a cornercorner with one O(4)LiMn2B tetrahedra, corners with two equivalent O(9)Li2MnB tetrahedra, corners with two equivalent O(2)LiMn2B tetrahedra, and  an edgeedge with one O(3)LiMn2B tetrahedra.
Li5Mn6(BO3)6 crystallizes in the monoclinic Pm space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(13), one O(3), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with two equivalent Mn(1)O5 square pyramids, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Mn(2)O5 trigonal bipyramids, and corners with two equivalent Mn(3)O5 trigonal bipyramids. The Li(1)-O(13) bond length is 1.99 Å. The Li(1)-O(3) bond length is 2.04 Å. Both Li(1)-O(1) bond lengths are 1.99 Å. In the second Li site, Li(2) is bonded to one O(12), one O(2), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with two equivalent Mn(1)O5 square pyramids, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Mn(2)O5 trigonal bipyramids, and corners with two equivalent Mn(3)O5 trigonal bipyramids. The Li(2)-O(12) bond length is 2.00 Å. The Li(2)-O(2) bond length is 2.00 Å. Both Li(2)-O(1) bond lengths are 1.98 Å. In the third Li site, Li(3) is bonded to one O(10), one O(7), and two equivalent O(6) atoms to form LiO4 tetrahedra that share corners with two equivalent Mn(1)O5 square pyramids, corners with two equivalent Mn(2)O5 trigonal bipyramids, and corners with two equivalent Mn(3)O5 trigonal bipyramids. The Li(3)-O(10) bond length is 1.98 Å. The Li(3)-O(7) bond length is 2.07 Å. Both Li(3)-O(6) bond lengths are 1.95 Å. In the fourth Li site, Li(4) is bonded to one O(15), one O(4), and two equivalent O(9) atoms to form LiO4 tetrahedra that share corners with two equivalent Mn(1)O5 square pyramids, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Mn(2)O5 trigonal bipyramids, and corners with two equivalent Mn(3)O5 trigonal bipyramids. The Li(4)-O(15) bond length is 2.02 Å. The Li(4)-O(4) bond length is 2.06 Å. Both Li(4)-O(9) bond lengths are 2.00 Å. In the fifth Li site, Li(5) is bonded to one O(14), one O(5), and two equivalent O(9) atoms to form LiO4 tetrahedra that share corners with two equivalent Mn(1)O5 square pyramids, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Mn(2)O5 trigonal bipyramids, and corners with two equivalent Mn(3)O5 trigonal bipyramids. The Li(5)-O(14) bond length is 2.01 Å. The Li(5)-O(5) bond length is 2.05 Å. Both Li(5)-O(9) bond lengths are 2.01 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(12), one O(13), one O(7), one O(8), and one O(9) atom to form distorted MnO5 square pyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra, and edges with two equivalent Mn(1)O5 square pyramids. The Mn(1)-O(12) bond length is 2.16 Å. The Mn(1)-O(13) bond length is 2.18 Å. The Mn(1)-O(7) bond length is 2.16 Å. The Mn(1)-O(8) bond length is 2.08 Å. The Mn(1)-O(9) bond length is 2.10 Å. In the second Mn site, Mn(2) is bonded to one O(1), one O(10), one O(11), one O(4), and one O(5) atom to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra, and edges with two equivalent Mn(2)O5 trigonal bipyramids. The Mn(2)-O(1) bond length is 2.09 Å. The Mn(2)-O(10) bond length is 2.18 Å. The Mn(2)-O(11) bond length is 2.14 Å. The Mn(2)-O(4) bond length is 2.16 Å. The Mn(2)-O(5) bond length is 2.23 Å. In the third Mn site, Mn(3) is bonded to one O(14), one O(15), one O(2), one O(3), and one O(6) atom to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra, and edges with two equivalent Mn(3)O5 trigonal bipyramids. The Mn(3)-O(14) bond length is 2.24 Å. The Mn(3)-O(15) bond length is 2.17 Å. The Mn(3)-O(2) bond length is 2.18 Å. The Mn(3)-O(3) bond length is 2.17 Å. The Mn(3)-O(6) bond length is 2.04 Å. There are five inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(5), and one O(7) atom. The B(1)-O(2) bond length is 1.39 Å. The B(1)-O(5) bond length is 1.38 Å. The B(1)-O(7) bond length is 1.40 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(8) atom. The B(2)-O(3) bond length is 1.38 Å. The B(2)-O(4) bond length is 1.39 Å. The B(2)-O(8) bond length is 1.38 Å. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(10), one O(12), and one O(14) atom. The B(3)-O(10) bond length is 1.40 Å. The B(3)-O(12) bond length is 1.40 Å. The B(3)-O(14) bond length is 1.38 Å. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(1), one O(6), and one O(9) atom. The B(4)-O(1) bond length is 1.40 Å. The B(4)-O(6) bond length is 1.37 Å. The B(4)-O(9) bond length is 1.40 Å. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(11), one O(13), and one O(15) atom. The B(5)-O(11) bond length is 1.37 Å. The B(5)-O(13) bond length is 1.41 Å. The B(5)-O(15) bond length is 1.40 Å. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Mn(2), and one B(4) atom to form OLi2MnB tetrahedra that share  a cornercorner with one O(9)Li2MnB tetrahedra,  a cornercorner with one O(10)LiMn2B tetrahedra,  a cornercorner with one O(12)LiMn2B tetrahedra,  a cornercorner with one O(13)LiMn2B tetrahedra,  a cornercorner with one O(2)LiMn2B tetrahedra,  a cornercorner with one O(3)LiMn2B tetrahedra,  a cornercorner with one O(4)LiMn2B tetrahedra,  a cornercorner with one O(5)LiMn2B tetrahedra, and corners with two equivalent O(1)Li2MnB tetrahedra. In the second O site, O(2) is bonded to one Li(2), two equivalent Mn(3), and one B(1) atom to form distorted OLiMn2B tetrahedra that share  a cornercorner with one O(12)LiMn2B tetrahedra,  a cornercorner with one O(5)LiMn2B tetrahedra,  a cornercorner with one O(7)LiMn2B tetrahedra, corners with two equivalent O(1)Li2MnB tetrahedra, corners with two equivalent O(15)LiMn2B tetrahedra, and corners with two equivalent O(3)LiMn2B tetrahedra. In the third O site, O(3) is bonded to one Li(1), two equivalent Mn(3), and one B(2) atom to form distorted OLiMn2B tetrahedra that share  a cornercorner with one O(13)LiMn2B tetrahedra,  a cornercorner with one O(4)LiMn2B tetrahedra, corners with two equivalent O(1)Li2MnB tetrahedra, corners with two equivalent O(2)LiMn2B tetrahedra, and  an edgeedge with one O(15)LiMn2B tetrahedra. In the fourth O site, O(4) is bonded to one Li(4), two equivalent Mn(2), and one B(2) atom to form distorted OLiMn2B tetrahedra that share  a cornercorner with one O(15)LiMn2B tetrahedra,  a cornercorner with one O(3)LiMn2B tetrahedra, corners with two equivalent O(1)Li2MnB tetrahedra, corners with two equivalent O(9)Li2MnB tetrahedra, corners with two equivalent O(10)LiMn2B tetrahedra, and corners with two equivalent O(5)LiMn2B tetrahedra. In the fifth O site, O(5) is bonded to one Li(5), two equivalent Mn(2), and one B(1) atom to form distorted OLiMn2B tetrahedra that share  a cornercorner with one O(2)LiMn2B tetrahedra,  a cornercorner with one O(7)LiMn2B tetrahedra, corners with two equivalent O(1)Li2MnB tetrahedra, corners with two equivalent O(9)Li2MnB tetrahedra, corners with two equivalent O(4)LiMn2B tetrahedra, and  an edgeedge with one O(10)LiMn2B tetrahedra. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(3), and one B(4) atom. In the seventh O site, O(7) is bonded to one Li(3), two equivalent Mn(1), and one B(1) atom to form distorted OLiMn2B tetrahedra that share  a cornercorner with one O(10)LiMn2B tetrahedra,  a cornercorner with one O(2)LiMn2B tetrahedra,  a cornercorner with one O(5)LiMn2B tetrahedra, corners with two equivalent O(9)Li2MnB tetrahedra, corners with two equivalent O(13)LiMn2B tetrahedra, and  an edgeedge with one O(12)LiMn2B tetrahedra. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent Mn(1) and one B(2) atom. In the ninth O site, O(9) is bonded to one Li(4), one Li(5), one Mn(1), and one B(4) atom to form OLi2MnB tetrahedra that share  a cornercorner with one O(1)Li2MnB tetrahedra,  a cornercorner with one O(12)LiMn2B tetrahedra,  a cornercorner with one O(13)LiMn2B tetrahedra,  a cornercorner with one O(15)LiMn2B tetrahedra,  a cornercorner with one O(4)LiMn2B tetrahedra,  a cornercorner with one O(5)LiMn2B tetrahedra,  a cornercorner with one O(7)LiMn2B tetrahedra, and corners with two equivalent O(9)Li2MnB tetrahedra. In the tenth O site, O(10) is bonded to one Li(3), two equivalent Mn(2), and one B(3) atom to form distorted OLiMn2B tetrahedra that share  a cornercorner with one O(12)LiMn2B tetrahedra,  a cornercorner with one O(7)LiMn2B tetrahedra, corners with two equivalent O(1)Li2MnB tetrahedra, corners with two equivalent O(4)LiMn2B tetrahedra, and  an edgeedge with one O(5)LiMn2B tetrahedra. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn(2) and one B(5) atom. In the twelfth O site, O(12) is bonded to one Li(2), two equivalent Mn(1), and one B(3) atom to form distorted OLiMn2B tetrahedra that share  a cornercorner with one O(10)LiMn2B tetrahedra,  a cornercorner with one O(2)LiMn2B tetrahedra, corners with two equivalent O(1)Li2MnB tetrahedra, corners with two equivalent O(9)Li2MnB tetrahedra, corners with two equivalent O(13)LiMn2B tetrahedra, and  an edgeedge with one O(7)LiMn2B tetrahedra. In the thirteenth O site, O(13) is bonded to one Li(1), two equivalent Mn(1), and one B(5) atom to form distorted OLiMn2B tetrahedra that share  a cornercorner with one O(15)LiMn2B tetrahedra,  a cornercorner with one O(3)LiMn2B tetrahedra, corners with two equivalent O(1)Li2MnB tetrahedra, corners with two equivalent O(9)Li2MnB tetrahedra, corners with two equivalent O(12)LiMn2B tetrahedra, and corners with two equivalent O(7)LiMn2B tetrahedra. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Li(5), two equivalent Mn(3), and one B(3) atom. In the fifteenth O site, O(15) is bonded to one Li(4), two equivalent Mn(3), and one B(5) atom to form distorted OLiMn2B tetrahedra that share  a cornercorner with one O(13)LiMn2B tetrahedra,  a cornercorner with one O(4)LiMn2B tetrahedra, corners with two equivalent O(9)Li2MnB tetrahedra, corners with two equivalent O(2)LiMn2B tetrahedra, and  an edgeedge with one O(3)LiMn2B tetrahedra.