Li2Mn3(BO3)3 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(15), one O(2), and one O(3) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(4)O5 square pyramid, corners with two equivalent Li(2)O4 tetrahedra, and  a cornercorner with one Mn(1)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(1), one O(16), one O(2), and one O(4) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(4)O5 square pyramid, corners with two equivalent Li(1)O4 tetrahedra, and  a cornercorner with one Mn(1)O5 trigonal bipyramid. In the third Li site, Li(3) is bonded to one O(13), one O(7), one O(8), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(4)O5 square pyramid and  a cornercorner with one Mn(1)O5 trigonal bipyramid. In the fourth Li site, Li(4) is bonded to one O(11), one O(12), one O(18), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(4)O5 square pyramid and  a cornercorner with one Mn(1)O5 trigonal bipyramid. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(11), one O(15), one O(16), and one O(9) 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, and  a cornercorner with one Li(4)O4 tetrahedra. In the second Mn site, Mn(2) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(15), one O(16), and one O(9) atom. In the third Mn site, Mn(3) is bonded in a 6-coordinate geometry to one O(13), one O(14), one O(2), one O(5), one O(6), and one O(7) atom. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(13), one O(14), one O(5), and one O(6) atom to form 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, and  a cornercorner with one Li(4)O4 tetrahedra. In the fifth Mn site, Mn(5) is bonded in a 5-coordinate geometry to one O(17), one O(18), one O(3), one O(4), and one O(7) atom. In the sixth Mn site, Mn(6) is bonded in a 5-coordinate geometry to one O(17), one O(18), one O(3), one O(4), and one O(8) atom. There are six inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(10), one O(4), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(6), and one O(9) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(13), one O(15), and one O(17) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(14), one O(16), and one O(18) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(1), one O(11), and one O(8) atom. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(12), one O(2), and one O(7) atom. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Mn(4), and one B(5) atom to form distorted OLi2MnB tetrahedra that share  a cornercorner with one O(13)LiMn2B tetrahedra,  a cornercorner with one O(16)LiMn2B tetrahedra,  a cornercorner with one O(3)LiMn2B tetrahedra,  a cornercorner with one O(4)LiMn2B tetrahedra, and corners with two equivalent O(2)Li2MnB tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Mn(3), and one B(6) atom to form OLi2MnB tetrahedra that share  a cornercorner with one O(13)LiMn2B tetrahedra,  a cornercorner with one O(16)LiMn2B tetrahedra,  a cornercorner with one O(3)LiMn2B tetrahedra,  a cornercorner with one O(4)LiMn2B tetrahedra, and corners with two equivalent O(1)Li2MnB tetrahedra. In the third O site, O(3) is bonded to one Li(1), one Mn(5), one Mn(6), and one B(2) atom to form distorted OLiMn2B tetrahedra that share  a cornercorner with one O(1)Li2MnB tetrahedra,  a cornercorner with one O(2)Li2MnB tetrahedra,  a cornercorner with one O(9)LiMn2B tetrahedra, corners with two equivalent O(4)LiMn2B tetrahedra, and corners with two equivalent O(18)LiMn2B trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(2), one Mn(5), one Mn(6), and one B(1) atom to form distorted OLiMn2B tetrahedra that share  a cornercorner with one O(1)Li2MnB tetrahedra,  a cornercorner with one O(2)Li2MnB tetrahedra,  a cornercorner with one O(16)LiMn2B tetrahedra, corners with two equivalent O(3)LiMn2B tetrahedra, and  an edgeedge with one O(18)LiMn2B trigonal pyramid. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(4), and one B(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(4), one Mn(3), one Mn(4), and one B(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(3), one Mn(3), one Mn(5), and one B(6) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Mn(6), and one B(5) atom. In the ninth O site, O(9) is bonded to one Li(3), one Mn(1), one Mn(2), and one B(2) atom to form distorted corner-sharing OLiMn2B tetrahedra. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one B(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one Mn(1), and one B(5) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(4), one Mn(2), and one B(6) atom. In the thirteenth O site, O(13) is bonded to one Li(3), one Mn(3), one Mn(4), and one B(3) atom to form distorted OLiMn2B tetrahedra that share  a cornercorner with one O(1)Li2MnB tetrahedra,  a cornercorner with one O(2)Li2MnB tetrahedra, and  a cornercorner with one O(9)LiMn2B tetrahedra. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one Mn(3), one Mn(4), and one B(4) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Mn(2), and one B(3) atom. In the sixteenth O site, O(16) is bonded to one Li(2), one Mn(1), one Mn(2), and one B(4) atom to form distorted OLiMn2B tetrahedra that share  a cornercorner with one O(1)Li2MnB tetrahedra,  a cornercorner with one O(2)Li2MnB tetrahedra,  a cornercorner with one O(4)LiMn2B tetrahedra, corners with two equivalent O(9)LiMn2B tetrahedra, and  a cornercorner with one O(18)LiMn2B trigonal pyramid. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Mn(5), one Mn(6), and one B(3) atom. In the eighteenth O site, O(18) is bonded to one Li(4), one Mn(5), one Mn(6), and one B(4) atom to form a mixture of distorted edge and corner-sharing OLiMn2B trigonal pyramids.
Li2Mn3(BO3)3 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(15), one O(2), and one O(3) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(4)O5 square pyramid, corners with two equivalent Li(2)O4 tetrahedra, and  a cornercorner with one Mn(1)O5 trigonal bipyramid. The Li(1)-O(1) bond length is 1.98 Å. The Li(1)-O(15) bond length is 2.01 Å. The Li(1)-O(2) bond length is 1.96 Å. The Li(1)-O(3) bond length is 2.00 Å. In the second Li site, Li(2) is bonded to one O(1), one O(16), one O(2), and one O(4) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(4)O5 square pyramid, corners with two equivalent Li(1)O4 tetrahedra, and  a cornercorner with one Mn(1)O5 trigonal bipyramid. The Li(2)-O(1) bond length is 2.00 Å. The Li(2)-O(16) bond length is 2.09 Å. The Li(2)-O(2) bond length is 1.97 Å. The Li(2)-O(4) bond length is 2.04 Å. In the third Li site, Li(3) is bonded to one O(13), one O(7), one O(8), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(4)O5 square pyramid and  a cornercorner with one Mn(1)O5 trigonal bipyramid. The Li(3)-O(13) bond length is 1.99 Å. The Li(3)-O(7) bond length is 1.94 Å. The Li(3)-O(8) bond length is 1.92 Å. The Li(3)-O(9) bond length is 2.05 Å. In the fourth Li site, Li(4) is bonded to one O(11), one O(12), one O(18), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(4)O5 square pyramid and  a cornercorner with one Mn(1)O5 trigonal bipyramid. The Li(4)-O(11) bond length is 1.99 Å. The Li(4)-O(12) bond length is 1.92 Å. The Li(4)-O(18) bond length is 1.98 Å. The Li(4)-O(6) bond length is 2.07 Å. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(11), one O(15), one O(16), and one O(9) 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, and  a cornercorner with one Li(4)O4 tetrahedra. The Mn(1)-O(10) bond length is 1.97 Å. The Mn(1)-O(11) bond length is 1.96 Å. The Mn(1)-O(15) bond length is 1.99 Å. The Mn(1)-O(16) bond length is 2.18 Å. The Mn(1)-O(9) bond length is 2.14 Å. In the second Mn site, Mn(2) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(15), one O(16), and one O(9) atom. The Mn(2)-O(10) bond length is 2.17 Å. The Mn(2)-O(12) bond length is 2.03 Å. The Mn(2)-O(15) bond length is 2.36 Å. The Mn(2)-O(16) bond length is 2.19 Å. The Mn(2)-O(9) bond length is 2.18 Å. In the third Mn site, Mn(3) is bonded in a 6-coordinate geometry to one O(13), one O(14), one O(2), one O(5), one O(6), and one O(7) atom. The Mn(3)-O(13) bond length is 2.24 Å. The Mn(3)-O(14) bond length is 2.18 Å. The Mn(3)-O(2) bond length is 2.06 Å. The Mn(3)-O(5) bond length is 2.22 Å. The Mn(3)-O(6) bond length is 2.41 Å. The Mn(3)-O(7) bond length is 2.74 Å. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(13), one O(14), one O(5), and one O(6) atom to form 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, and  a cornercorner with one Li(4)O4 tetrahedra. The Mn(4)-O(1) bond length is 2.13 Å. The Mn(4)-O(13) bond length is 2.04 Å. The Mn(4)-O(14) bond length is 1.98 Å. The Mn(4)-O(5) bond length is 1.95 Å. The Mn(4)-O(6) bond length is 2.00 Å. In the fifth Mn site, Mn(5) is bonded in a 5-coordinate geometry to one O(17), one O(18), one O(3), one O(4), and one O(7) atom. The Mn(5)-O(17) bond length is 2.23 Å. The Mn(5)-O(18) bond length is 2.18 Å. The Mn(5)-O(3) bond length is 2.26 Å. The Mn(5)-O(4) bond length is 2.24 Å. The Mn(5)-O(7) bond length is 2.07 Å. In the sixth Mn site, Mn(6) is bonded in a 5-coordinate geometry to one O(17), one O(18), one O(3), one O(4), and one O(8) atom. The Mn(6)-O(17) bond length is 2.14 Å. The Mn(6)-O(18) bond length is 2.20 Å. The Mn(6)-O(3) bond length is 2.19 Å. The Mn(6)-O(4) bond length is 2.14 Å. The Mn(6)-O(8) bond length is 2.01 Å. There are six inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(10), one O(4), and one O(5) atom. The B(1)-O(10) bond length is 1.39 Å. The B(1)-O(4) bond length is 1.37 Å. The B(1)-O(5) 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(6), and one O(9) atom. The B(2)-O(3) bond length is 1.37 Å. The B(2)-O(6) bond length is 1.40 Å. The B(2)-O(9) bond length is 1.39 Å. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(13), one O(15), and one O(17) atom. The B(3)-O(13) bond length is 1.41 Å. The B(3)-O(15) bond length is 1.40 Å. The B(3)-O(17) bond length is 1.36 Å. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(14), one O(16), and one O(18) atom. The B(4)-O(14) bond length is 1.41 Å. The B(4)-O(16) bond length is 1.39 Å. The B(4)-O(18) bond length is 1.38 Å. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(1), one O(11), and one O(8) atom. The B(5)-O(1) bond length is 1.40 Å. The B(5)-O(11) bond length is 1.40 Å. The B(5)-O(8) bond length is 1.37 Å. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(12), one O(2), and one O(7) atom. The B(6)-O(12) bond length is 1.38 Å. The B(6)-O(2) bond length is 1.41 Å. The B(6)-O(7) bond length is 1.38 Å. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Mn(4), and one B(5) atom to form distorted OLi2MnB tetrahedra that share  a cornercorner with one O(13)LiMn2B tetrahedra,  a cornercorner with one O(16)LiMn2B tetrahedra,  a cornercorner with one O(3)LiMn2B tetrahedra,  a cornercorner with one O(4)LiMn2B tetrahedra, and corners with two equivalent O(2)Li2MnB tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Mn(3), and one B(6) atom to form OLi2MnB tetrahedra that share  a cornercorner with one O(13)LiMn2B tetrahedra,  a cornercorner with one O(16)LiMn2B tetrahedra,  a cornercorner with one O(3)LiMn2B tetrahedra,  a cornercorner with one O(4)LiMn2B tetrahedra, and corners with two equivalent O(1)Li2MnB tetrahedra. In the third O site, O(3) is bonded to one Li(1), one Mn(5), one Mn(6), and one B(2) atom to form distorted OLiMn2B tetrahedra that share  a cornercorner with one O(1)Li2MnB tetrahedra,  a cornercorner with one O(2)Li2MnB tetrahedra,  a cornercorner with one O(9)LiMn2B tetrahedra, corners with two equivalent O(4)LiMn2B tetrahedra, and corners with two equivalent O(18)LiMn2B trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(2), one Mn(5), one Mn(6), and one B(1) atom to form distorted OLiMn2B tetrahedra that share  a cornercorner with one O(1)Li2MnB tetrahedra,  a cornercorner with one O(2)Li2MnB tetrahedra,  a cornercorner with one O(16)LiMn2B tetrahedra, corners with two equivalent O(3)LiMn2B tetrahedra, and  an edgeedge with one O(18)LiMn2B trigonal pyramid. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(4), and one B(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(4), one Mn(3), one Mn(4), and one B(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(3), one Mn(3), one Mn(5), and one B(6) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Mn(6), and one B(5) atom. In the ninth O site, O(9) is bonded to one Li(3), one Mn(1), one Mn(2), and one B(2) atom to form distorted corner-sharing OLiMn2B tetrahedra. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one B(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one Mn(1), and one B(5) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(4), one Mn(2), and one B(6) atom. In the thirteenth O site, O(13) is bonded to one Li(3), one Mn(3), one Mn(4), and one B(3) atom to form distorted OLiMn2B tetrahedra that share  a cornercorner with one O(1)Li2MnB tetrahedra,  a cornercorner with one O(2)Li2MnB tetrahedra, and  a cornercorner with one O(9)LiMn2B tetrahedra. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one Mn(3), one Mn(4), and one B(4) atom. In the fifteenth O site, O(15) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Mn(2), and one B(3) atom. In the sixteenth O site, O(16) is bonded to one Li(2), one Mn(1), one Mn(2), and one B(4) atom to form distorted OLiMn2B tetrahedra that share  a cornercorner with one O(1)Li2MnB tetrahedra,  a cornercorner with one O(2)Li2MnB tetrahedra,  a cornercorner with one O(4)LiMn2B tetrahedra, corners with two equivalent O(9)LiMn2B tetrahedra, and  a cornercorner with one O(18)LiMn2B trigonal pyramid. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one Mn(5), one Mn(6), and one B(3) atom. In the eighteenth O site, O(18) is bonded to one Li(4), one Mn(5), one Mn(6), and one B(4) atom to form a mixture of distorted edge and corner-sharing OLiMn2B trigonal pyramids.