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(3), one O(6), one O(7), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(3)O5 trigonal bipyramid,  a cornercorner with one Mn(5)O5 trigonal bipyramid, corners with two equivalent Mn(2)O5 trigonal bipyramids, and  an edgeedge with one Mn(1)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(11), one O(17), one O(18), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(1)O5 trigonal bipyramid,  a cornercorner with one Mn(6)O5 trigonal bipyramid, corners with two equivalent Mn(3)O5 trigonal bipyramids, and  an edgeedge with one Mn(4)O5 trigonal bipyramid. In the third Li site, Li(3) is bonded to one O(10), one O(12), one O(13), and one O(16) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Mn(2)O5 trigonal bipyramid,  a cornercorner with one Mn(4)O5 trigonal bipyramid, corners with two equivalent Mn(5)O5 trigonal bipyramids,  an edgeedge with one Mn(6)O5 trigonal bipyramid, and  an edgeedge with one Li(4)O4 trigonal pyramid. In the fourth Li site, Li(4) is bonded to one O(12), one O(16), one O(4), and one O(5) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Mn(2)O5 trigonal bipyramid,  a cornercorner with one Mn(4)O5 trigonal bipyramid, corners with two equivalent Mn(6)O5 trigonal bipyramids,  an edgeedge with one Mn(5)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O4 trigonal pyramid. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(14), one O(17), one O(2), one O(3), and one O(6) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Mn(2)O5 trigonal bipyramid, and  an edgeedge with one Mn(6)O5 trigonal bipyramid. In the second Mn site, Mn(2) is bonded to one O(10), one O(14), one O(4), one O(6), and one O(7) atom to form MnO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid,  a cornercorner with one Li(4)O4 trigonal pyramid,  an edgeedge with one Mn(1)O5 trigonal bipyramid, and  an edgeedge with one Mn(4)O5 trigonal bipyramid. In the third Mn site, Mn(3) is bonded to one O(1), one O(15), one O(18), one O(8), and one O(9) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Mn(4)O5 trigonal bipyramid, and  an edgeedge with one Mn(5)O5 trigonal bipyramid. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(10), one O(11), one O(18), and one O(4) atom to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one Li(3)O4 trigonal pyramid,  a cornercorner with one Li(4)O4 trigonal pyramid,  an edgeedge with one Li(2)O4 tetrahedra,  an edgeedge with one Mn(2)O5 trigonal bipyramid, and  an edgeedge with one Mn(3)O5 trigonal bipyramid. In the fifth Mn site, Mn(5) is bonded to one O(12), one O(13), one O(15), one O(5), and one O(9) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 trigonal pyramids,  an edgeedge with one Mn(3)O5 trigonal bipyramid,  an edgeedge with one Mn(6)O5 trigonal bipyramid, and  an edgeedge with one Li(4)O4 trigonal pyramid. In the sixth Mn site, Mn(6) is bonded to one O(13), one O(16), one O(17), one O(2), and one O(5) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 trigonal pyramids,  an edgeedge with one Mn(1)O5 trigonal bipyramid,  an edgeedge with one Mn(5)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O4 trigonal pyramid. There are six inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(7) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(6), one O(8), and one O(9) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(10), one O(11), and one O(13) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(12), one O(14), and one O(15) atom. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(16), one O(17), and one O(18) atom. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(3), one Mn(4), and one B(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(6), and one B(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mn(1), and one B(1) atom. In the fourth O site, O(4) is bonded to one Li(4), one Mn(2), one Mn(4), and one B(2) atom to form distorted edge-sharing OLiMn2B tetrahedra. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Mn(5), one Mn(6), and one B(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Mn(2), and one B(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(2), and one B(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(3), and one B(3) atom. In the ninth O site, O(9) is bonded in a distorted tetrahedral geometry to one Li(1), one Mn(3), one Mn(5), and one B(3) atom. In the tenth O site, O(10) is bonded to one Li(3), one Mn(2), one Mn(4), and one B(4) atom to form distorted edge-sharing OLiMn2B tetrahedra. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Mn(4), and one B(4) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(4), one Mn(5), and one B(5) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Li(3), one Mn(5), one Mn(6), and one B(4) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one B(5) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one Mn(3), one Mn(5), and one B(5) atom. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(4), one Mn(6), and one B(6) atom. In the seventeenth O site, O(17) is bonded in a distorted tetrahedral geometry to one Li(2), one Mn(1), one Mn(6), and one B(6) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Li(2), one Mn(3), one Mn(4), and one B(6) atom.
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(3), one O(6), one O(7), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(3)O5 trigonal bipyramid,  a cornercorner with one Mn(5)O5 trigonal bipyramid, corners with two equivalent Mn(2)O5 trigonal bipyramids, and  an edgeedge with one Mn(1)O5 trigonal bipyramid. The Li(1)-O(3) bond length is 1.92 Å. The Li(1)-O(6) bond length is 2.05 Å. The Li(1)-O(7) bond length is 1.91 Å. The Li(1)-O(9) bond length is 2.06 Å. In the second Li site, Li(2) is bonded to one O(11), one O(17), one O(18), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(1)O5 trigonal bipyramid,  a cornercorner with one Mn(6)O5 trigonal bipyramid, corners with two equivalent Mn(3)O5 trigonal bipyramids, and  an edgeedge with one Mn(4)O5 trigonal bipyramid. The Li(2)-O(11) bond length is 1.98 Å. The Li(2)-O(17) bond length is 2.01 Å. The Li(2)-O(18) bond length is 2.04 Å. The Li(2)-O(8) bond length is 1.95 Å. In the third Li site, Li(3) is bonded to one O(10), one O(12), one O(13), and one O(16) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Mn(2)O5 trigonal bipyramid,  a cornercorner with one Mn(4)O5 trigonal bipyramid, corners with two equivalent Mn(5)O5 trigonal bipyramids,  an edgeedge with one Mn(6)O5 trigonal bipyramid, and  an edgeedge with one Li(4)O4 trigonal pyramid. The Li(3)-O(10) bond length is 2.02 Å. The Li(3)-O(12) bond length is 1.95 Å. The Li(3)-O(13) bond length is 2.00 Å. The Li(3)-O(16) bond length is 2.04 Å. In the fourth Li site, Li(4) is bonded to one O(12), one O(16), one O(4), and one O(5) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Mn(2)O5 trigonal bipyramid,  a cornercorner with one Mn(4)O5 trigonal bipyramid, corners with two equivalent Mn(6)O5 trigonal bipyramids,  an edgeedge with one Mn(5)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O4 trigonal pyramid. The Li(4)-O(12) bond length is 2.04 Å. The Li(4)-O(16) bond length is 1.95 Å. The Li(4)-O(4) bond length is 2.00 Å. The Li(4)-O(5) bond length is 1.99 Å. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(14), one O(17), one O(2), one O(3), and one O(6) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Mn(2)O5 trigonal bipyramid, and  an edgeedge with one Mn(6)O5 trigonal bipyramid. The Mn(1)-O(14) bond length is 2.13 Å. The Mn(1)-O(17) bond length is 2.15 Å. The Mn(1)-O(2) bond length is 2.10 Å. The Mn(1)-O(3) bond length is 2.05 Å. The Mn(1)-O(6) bond length is 2.30 Å. In the second Mn site, Mn(2) is bonded to one O(10), one O(14), one O(4), one O(6), and one O(7) atom to form MnO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid,  a cornercorner with one Li(4)O4 trigonal pyramid,  an edgeedge with one Mn(1)O5 trigonal bipyramid, and  an edgeedge with one Mn(4)O5 trigonal bipyramid. The Mn(2)-O(10) bond length is 2.04 Å. The Mn(2)-O(14) bond length is 2.03 Å. The Mn(2)-O(4) bond length is 2.09 Å. The Mn(2)-O(6) bond length is 2.11 Å. The Mn(2)-O(7) bond length is 2.02 Å. In the third Mn site, Mn(3) is bonded to one O(1), one O(15), one O(18), one O(8), and one O(9) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Mn(4)O5 trigonal bipyramid, and  an edgeedge with one Mn(5)O5 trigonal bipyramid. The Mn(3)-O(1) bond length is 1.96 Å. The Mn(3)-O(15) bond length is 1.98 Å. The Mn(3)-O(18) bond length is 2.12 Å. The Mn(3)-O(8) bond length is 1.99 Å. The Mn(3)-O(9) bond length is 2.06 Å. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(10), one O(11), one O(18), and one O(4) atom to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one Li(3)O4 trigonal pyramid,  a cornercorner with one Li(4)O4 trigonal pyramid,  an edgeedge with one Li(2)O4 tetrahedra,  an edgeedge with one Mn(2)O5 trigonal bipyramid, and  an edgeedge with one Mn(3)O5 trigonal bipyramid. The Mn(4)-O(1) bond length is 2.06 Å. The Mn(4)-O(10) bond length is 2.23 Å. The Mn(4)-O(11) bond length is 2.08 Å. The Mn(4)-O(18) bond length is 2.27 Å. The Mn(4)-O(4) bond length is 2.19 Å. In the fifth Mn site, Mn(5) is bonded to one O(12), one O(13), one O(15), one O(5), and one O(9) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 trigonal pyramids,  an edgeedge with one Mn(3)O5 trigonal bipyramid,  an edgeedge with one Mn(6)O5 trigonal bipyramid, and  an edgeedge with one Li(4)O4 trigonal pyramid. The Mn(5)-O(12) bond length is 2.10 Å. The Mn(5)-O(13) bond length is 2.09 Å. The Mn(5)-O(15) bond length is 2.13 Å. The Mn(5)-O(5) bond length is 2.25 Å. The Mn(5)-O(9) bond length is 2.22 Å. In the sixth Mn site, Mn(6) is bonded to one O(13), one O(16), one O(17), one O(2), and one O(5) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(4)O4 trigonal pyramids,  an edgeedge with one Mn(1)O5 trigonal bipyramid,  an edgeedge with one Mn(5)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O4 trigonal pyramid. The Mn(6)-O(13) bond length is 2.31 Å. The Mn(6)-O(16) bond length is 2.13 Å. The Mn(6)-O(17) bond length is 2.15 Å. The Mn(6)-O(2) bond length is 2.10 Å. The Mn(6)-O(5) bond length is 2.14 Å. There are six inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The B(1)-O(1) bond length is 1.42 Å. The B(1)-O(2) bond length is 1.38 Å. The B(1)-O(3) bond length is 1.35 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(7) atom. The B(2)-O(4) bond length is 1.42 Å. The B(2)-O(5) bond length is 1.39 Å. The B(2)-O(7) bond length is 1.37 Å. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(6), one O(8), and one O(9) atom. The B(3)-O(6) bond length is 1.39 Å. The B(3)-O(8) bond length is 1.37 Å. The B(3)-O(9) bond length is 1.41 Å. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(10), one O(11), and one O(13) atom. The B(4)-O(10) bond length is 1.44 Å. The B(4)-O(11) bond length is 1.35 Å. The B(4)-O(13) bond length is 1.40 Å. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(12), one O(14), and one O(15) atom. The B(5)-O(12) bond length is 1.37 Å. The B(5)-O(14) bond length is 1.40 Å. The B(5)-O(15) bond length is 1.41 Å. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(16), one O(17), and one O(18) atom. The B(6)-O(16) bond length is 1.38 Å. The B(6)-O(17) bond length is 1.40 Å. The B(6)-O(18) bond length is 1.40 Å. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Mn(3), one Mn(4), and one B(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Mn(1), one Mn(6), and one B(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mn(1), and one B(1) atom. In the fourth O site, O(4) is bonded to one Li(4), one Mn(2), one Mn(4), and one B(2) atom to form distorted edge-sharing OLiMn2B tetrahedra. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Mn(5), one Mn(6), and one B(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Mn(2), and one B(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(2), and one B(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(3), and one B(3) atom. In the ninth O site, O(9) is bonded in a distorted tetrahedral geometry to one Li(1), one Mn(3), one Mn(5), and one B(3) atom. In the tenth O site, O(10) is bonded to one Li(3), one Mn(2), one Mn(4), and one B(4) atom to form distorted edge-sharing OLiMn2B tetrahedra. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Mn(4), and one B(4) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(4), one Mn(5), and one B(5) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Li(3), one Mn(5), one Mn(6), and one B(4) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one B(5) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal non-coplanar geometry to one Mn(3), one Mn(5), and one B(5) atom. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(4), one Mn(6), and one B(6) atom. In the seventeenth O site, O(17) is bonded in a distorted tetrahedral geometry to one Li(2), one Mn(1), one Mn(6), and one B(6) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Li(2), one Mn(3), one Mn(4), and one B(6) atom.