Li3Mn3(BO3)4 crystallizes in the monoclinic Pc space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(11), one O(3), one O(7), and one O(9) atom. In the second Li site, Li(2) is bonded to one O(10), one O(11), one O(2), one O(6), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Mn(2)O5 trigonal bipyramids and edges with two equivalent Mn(3)O5 trigonal bipyramids. In the third Li site, Li(3) is bonded to one O(1), one O(12), one O(3), one O(4), and one O(7) atom to form LiO5 trigonal bipyramids that share  an edgeedge with one Mn(2)O5 trigonal bipyramid and edges with two equivalent Mn(1)O5 trigonal bipyramids. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(12), one O(4), one O(7), and one O(9) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Mn(2)O5 trigonal bipyramid and edges with two equivalent Li(3)O5 trigonal bipyramids. In the second Mn site, Mn(2) is bonded to one O(10), one O(12), one O(3), one O(5), and one O(8) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Mn(1)O5 trigonal bipyramid, corners with two equivalent Li(2)O5 trigonal bipyramids,  an edgeedge with one Li(3)O5 trigonal bipyramid, and  an edgeedge with one Mn(3)O5 trigonal bipyramid. In the third Mn site, Mn(3) is bonded to one O(10), one O(11), one O(2), one O(5), and one O(6) atom to form distorted MnO5 trigonal bipyramids that share  an edgeedge with one Mn(2)O5 trigonal bipyramid and edges with two equivalent Li(2)O5 trigonal bipyramids. There are four inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(12), one O(7), and one O(8) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(10), one O(11), and one O(9) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(5) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(1), and one B(4) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Mn(3), and one B(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Mn(2), and one B(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(1), and one B(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(3), and one B(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Mn(3), and one B(3) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one Mn(1), and one B(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(2), one Mn(2), and one B(1) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Li(1), one Mn(1), and one B(2) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Mn(2), one Mn(3), and one B(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(2), one Mn(3), and one B(2) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Li(3), one Mn(1), one Mn(2), and one B(1) atom.
Li3Mn3(BO3)4 crystallizes in the monoclinic Pc space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(11), one O(3), one O(7), and one O(9) atom. The Li(1)-O(11) bond length is 2.14 Å. The Li(1)-O(3) bond length is 2.52 Å. The Li(1)-O(7) bond length is 1.93 Å. The Li(1)-O(9) bond length is 1.88 Å. In the second Li site, Li(2) is bonded to one O(10), one O(11), one O(2), one O(6), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Mn(2)O5 trigonal bipyramids and edges with two equivalent Mn(3)O5 trigonal bipyramids. The Li(2)-O(10) bond length is 2.21 Å. The Li(2)-O(11) bond length is 2.10 Å. The Li(2)-O(2) bond length is 2.09 Å. The Li(2)-O(6) bond length is 2.06 Å. The Li(2)-O(8) bond length is 2.01 Å. In the third Li site, Li(3) is bonded to one O(1), one O(12), one O(3), one O(4), and one O(7) atom to form LiO5 trigonal bipyramids that share  an edgeedge with one Mn(2)O5 trigonal bipyramid and edges with two equivalent Mn(1)O5 trigonal bipyramids. The Li(3)-O(1) bond length is 2.04 Å. The Li(3)-O(12) bond length is 2.06 Å. The Li(3)-O(3) bond length is 2.32 Å. The Li(3)-O(4) bond length is 2.05 Å. The Li(3)-O(7) bond length is 2.13 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(12), one O(4), one O(7), and one O(9) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Mn(2)O5 trigonal bipyramid and edges with two equivalent Li(3)O5 trigonal bipyramids. The Mn(1)-O(1) bond length is 1.91 Å. The Mn(1)-O(12) bond length is 2.09 Å. The Mn(1)-O(4) bond length is 1.91 Å. The Mn(1)-O(7) bond length is 2.00 Å. The Mn(1)-O(9) bond length is 2.01 Å. In the second Mn site, Mn(2) is bonded to one O(10), one O(12), one O(3), one O(5), and one O(8) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Mn(1)O5 trigonal bipyramid, corners with two equivalent Li(2)O5 trigonal bipyramids,  an edgeedge with one Li(3)O5 trigonal bipyramid, and  an edgeedge with one Mn(3)O5 trigonal bipyramid. The Mn(2)-O(10) bond length is 2.04 Å. The Mn(2)-O(12) bond length is 2.09 Å. The Mn(2)-O(3) bond length is 1.96 Å. The Mn(2)-O(5) bond length is 1.95 Å. The Mn(2)-O(8) bond length is 2.00 Å. In the third Mn site, Mn(3) is bonded to one O(10), one O(11), one O(2), one O(5), and one O(6) atom to form distorted MnO5 trigonal bipyramids that share  an edgeedge with one Mn(2)O5 trigonal bipyramid and edges with two equivalent Li(2)O5 trigonal bipyramids. The Mn(3)-O(10) bond length is 2.03 Å. The Mn(3)-O(11) bond length is 1.99 Å. The Mn(3)-O(2) bond length is 1.90 Å. The Mn(3)-O(5) bond length is 2.16 Å. The Mn(3)-O(6) bond length is 1.92 Å. There are four inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(12), one O(7), and one O(8) atom. The B(1)-O(12) bond length is 1.41 Å. The B(1)-O(7) bond length is 1.40 Å. The B(1)-O(8) bond length is 1.36 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(10), one O(11), and one O(9) atom. The B(2)-O(10) bond length is 1.43 Å. The B(2)-O(11) bond length is 1.40 Å. The B(2)-O(9) bond length is 1.34 Å. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. The B(3)-O(2) bond length is 1.36 Å. The B(3)-O(3) bond length is 1.41 Å. The B(3)-O(6) 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(4), and one O(5) atom. The B(4)-O(1) bond length is 1.38 Å. The B(4)-O(4) bond length is 1.38 Å. The B(4)-O(5) bond length is 1.40 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(1), and one B(4) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Mn(3), and one B(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Mn(2), and one B(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(1), and one B(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(3), and one B(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Mn(3), and one B(3) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one Mn(1), and one B(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(2), one Mn(2), and one B(1) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Li(1), one Mn(1), and one B(2) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Mn(2), one Mn(3), and one B(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(2), one Mn(3), and one B(2) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Li(3), one Mn(1), one Mn(2), and one B(1) atom.