Li5Mn3(BO3)4 crystallizes in the monoclinic Pc space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(3), one O(7), and one O(9) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Mn(2)O5 trigonal bipyramid,  a cornercorner with one Mn(3)O5 trigonal bipyramid, corners with two equivalent Mn(1)O5 trigonal bipyramids,  an edgeedge with one Li(3)O5 trigonal bipyramid, and  an edgeedge with one Li(5)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(10), one O(11), one O(2), one O(4), and one O(8) atom to form LiO5 trigonal bipyramids that share corners with two equivalent Mn(2)O5 trigonal bipyramids,  a cornercorner with one Li(1)O4 trigonal pyramid,  an edgeedge with one Li(5)O5 trigonal bipyramid, edges with two equivalent Mn(3)O5 trigonal bipyramids, and  an edgeedge with one Li(4)O4 trigonal pyramid. In the third Li site, Li(3) is bonded to one O(1), one O(12), one O(3), one O(5), and one O(7) atom to form LiO5 trigonal bipyramids that share corners with two equivalent Li(5)O5 trigonal bipyramids,  a cornercorner with one Li(4)O4 trigonal pyramid,  an edgeedge with one Mn(2)O5 trigonal bipyramid, edges with two equivalent Mn(1)O5 trigonal bipyramids, and  an edgeedge with one Li(1)O4 trigonal pyramid. In the fourth Li site, Li(4) is bonded to one O(1), one O(4), one O(6), and one O(8) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid,  a cornercorner with one Mn(1)O5 trigonal bipyramid, corners with two equivalent Mn(3)O5 trigonal bipyramids,  an edgeedge with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Mn(2)O5 trigonal bipyramid. In the fifth Li site, Li(5) is bonded to one O(2), one O(3), one O(5), one O(8), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Mn(3)O5 trigonal bipyramid, corners with two equivalent Li(3)O5 trigonal bipyramids,  a cornercorner with one Li(4)O4 trigonal pyramid,  an edgeedge with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Mn(1)O5 trigonal bipyramid,  an edgeedge with one Mn(2)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O4 trigonal pyramid. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(12), one O(5), one O(7), and one O(9) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Mn(2)O5 trigonal bipyramid,  a cornercorner with one Li(4)O4 trigonal pyramid, corners with two equivalent Li(1)O4 trigonal pyramids,  an edgeedge with one Li(5)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(6), 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,  a cornercorner with one Li(1)O4 trigonal pyramid,  an edgeedge with one Li(3)O5 trigonal bipyramid,  an edgeedge with one Li(5)O5 trigonal bipyramid,  an edgeedge with one Mn(3)O5 trigonal bipyramid, and  an edgeedge with one Li(4)O4 trigonal pyramid. In the third Mn site, Mn(3) is bonded to one O(10), one O(11), one O(2), one O(4), and one O(6) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(5)O5 trigonal bipyramid,  a cornercorner with one Li(1)O4 trigonal pyramid, corners with two equivalent Li(4)O4 trigonal pyramids,  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(4) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(1), one O(5), and one O(6) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one Li(4), one Mn(1), and one B(4) atom to form distorted OLi2MnB trigonal pyramids that share  a cornercorner with one O(9)Li2MnB trigonal pyramid and corners with two equivalent O(6)LiMn2B trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(5), one Mn(3), and one B(3) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Li(5), one Mn(2), and one B(3) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(4), one Mn(3), and one B(3) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(3), one Li(5), one Mn(1), and one B(4) atom. In the sixth O site, O(6) is bonded to one Li(4), one Mn(2), one Mn(3), and one B(4) atom to form distorted corner-sharing OLiMn2B trigonal pyramids. 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 5-coordinate geometry to one Li(2), one Li(4), one Li(5), one Mn(2), and one B(1) atom. In the ninth O site, O(9) is bonded to one Li(1), one Li(5), one Mn(1), and one B(2) atom to form distorted corner-sharing OLi2MnB trigonal pyramids. 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 to one Li(1), one Li(2), one Mn(3), and one B(2) atom to form distorted OLi2MnB tetrahedra that share  a cornercorner with one O(6)LiMn2B trigonal pyramid and corners with two equivalent O(9)Li2MnB trigonal pyramids. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Mn(1), one Mn(2), and one B(1) atom.
Li5Mn3(BO3)4 crystallizes in the monoclinic Pc space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(3), one O(7), and one O(9) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Mn(2)O5 trigonal bipyramid,  a cornercorner with one Mn(3)O5 trigonal bipyramid, corners with two equivalent Mn(1)O5 trigonal bipyramids,  an edgeedge with one Li(3)O5 trigonal bipyramid, and  an edgeedge with one Li(5)O5 trigonal bipyramid. The Li(1)-O(11) bond length is 2.05 Å. The Li(1)-O(3) bond length is 2.24 Å. The Li(1)-O(7) bond length is 1.98 Å. The Li(1)-O(9) bond length is 1.91 Å. In the second Li site, Li(2) is bonded to one O(10), one O(11), one O(2), one O(4), and one O(8) atom to form LiO5 trigonal bipyramids that share corners with two equivalent Mn(2)O5 trigonal bipyramids,  a cornercorner with one Li(1)O4 trigonal pyramid,  an edgeedge with one Li(5)O5 trigonal bipyramid, edges with two equivalent Mn(3)O5 trigonal bipyramids, and  an edgeedge with one Li(4)O4 trigonal pyramid. The Li(2)-O(10) bond length is 2.05 Å. The Li(2)-O(11) bond length is 2.01 Å. The Li(2)-O(2) bond length is 2.14 Å. The Li(2)-O(4) bond length is 2.17 Å. The Li(2)-O(8) bond length is 2.12 Å. In the third Li site, Li(3) is bonded to one O(1), one O(12), one O(3), one O(5), and one O(7) atom to form LiO5 trigonal bipyramids that share corners with two equivalent Li(5)O5 trigonal bipyramids,  a cornercorner with one Li(4)O4 trigonal pyramid,  an edgeedge with one Mn(2)O5 trigonal bipyramid, edges with two equivalent Mn(1)O5 trigonal bipyramids, and  an edgeedge with one Li(1)O4 trigonal pyramid. The Li(3)-O(1) bond length is 2.05 Å. The Li(3)-O(12) bond length is 2.13 Å. The Li(3)-O(3) bond length is 2.19 Å. The Li(3)-O(5) bond length is 2.09 Å. The Li(3)-O(7) bond length is 2.14 Å. In the fourth Li site, Li(4) is bonded to one O(1), one O(4), one O(6), and one O(8) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid,  a cornercorner with one Mn(1)O5 trigonal bipyramid, corners with two equivalent Mn(3)O5 trigonal bipyramids,  an edgeedge with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Mn(2)O5 trigonal bipyramid. The Li(4)-O(1) bond length is 2.06 Å. The Li(4)-O(4) bond length is 1.94 Å. The Li(4)-O(6) bond length is 1.99 Å. The Li(4)-O(8) bond length is 2.24 Å. In the fifth Li site, Li(5) is bonded to one O(2), one O(3), one O(5), one O(8), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Mn(3)O5 trigonal bipyramid, corners with two equivalent Li(3)O5 trigonal bipyramids,  a cornercorner with one Li(4)O4 trigonal pyramid,  an edgeedge with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Mn(1)O5 trigonal bipyramid,  an edgeedge with one Mn(2)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O4 trigonal pyramid. The Li(5)-O(2) bond length is 1.96 Å. The Li(5)-O(3) bond length is 2.02 Å. The Li(5)-O(5) bond length is 1.96 Å. The Li(5)-O(8) bond length is 2.44 Å. The Li(5)-O(9) bond length is 2.33 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(5), one O(7), and one O(9) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Mn(2)O5 trigonal bipyramid,  a cornercorner with one Li(4)O4 trigonal pyramid, corners with two equivalent Li(1)O4 trigonal pyramids,  an edgeedge with one Li(5)O5 trigonal bipyramid, and edges with two equivalent Li(3)O5 trigonal bipyramids. The Mn(1)-O(1) bond length is 2.05 Å. The Mn(1)-O(12) bond length is 2.05 Å. The Mn(1)-O(5) bond length is 2.07 Å. The Mn(1)-O(7) bond length is 2.03 Å. The Mn(1)-O(9) bond length is 2.03 Å. In the second Mn site, Mn(2) is bonded to one O(10), one O(12), one O(3), one O(6), 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,  a cornercorner with one Li(1)O4 trigonal pyramid,  an edgeedge with one Li(3)O5 trigonal bipyramid,  an edgeedge with one Li(5)O5 trigonal bipyramid,  an edgeedge with one Mn(3)O5 trigonal bipyramid, and  an edgeedge with one Li(4)O4 trigonal pyramid. The Mn(2)-O(10) bond length is 2.05 Å. The Mn(2)-O(12) bond length is 2.10 Å. The Mn(2)-O(3) bond length is 2.22 Å. The Mn(2)-O(6) bond length is 2.31 Å. The Mn(2)-O(8) bond length is 2.07 Å. In the third Mn site, Mn(3) is bonded to one O(10), one O(11), one O(2), one O(4), and one O(6) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(5)O5 trigonal bipyramid,  a cornercorner with one Li(1)O4 trigonal pyramid, corners with two equivalent Li(4)O4 trigonal pyramids,  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 2.14 Å. The Mn(3)-O(11) bond length is 2.08 Å. The Mn(3)-O(2) bond length is 2.06 Å. The Mn(3)-O(4) bond length is 2.07 Å. The Mn(3)-O(6) bond length is 2.14 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 1.39 Å. The B(1)-O(7) bond length is 1.39 Å. The B(1)-O(8) bond length is 1.38 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 1.41 Å. The B(2)-O(11) bond length is 1.39 Å. The B(2)-O(9) bond length is 1.38 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(4) atom. The B(3)-O(2) bond length is 1.38 Å. The B(3)-O(3) bond length is 1.41 Å. The B(3)-O(4) bond length is 1.39 Å. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(1), one O(5), and one O(6) atom. The B(4)-O(1) bond length is 1.40 Å. The B(4)-O(5) bond length is 1.40 Å. The B(4)-O(6) bond length is 1.39 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one Li(4), one Mn(1), and one B(4) atom to form distorted OLi2MnB trigonal pyramids that share  a cornercorner with one O(9)Li2MnB trigonal pyramid and corners with two equivalent O(6)LiMn2B trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(5), one Mn(3), and one B(3) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Li(5), one Mn(2), and one B(3) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(4), one Mn(3), and one B(3) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(3), one Li(5), one Mn(1), and one B(4) atom. In the sixth O site, O(6) is bonded to one Li(4), one Mn(2), one Mn(3), and one B(4) atom to form distorted corner-sharing OLiMn2B trigonal pyramids. 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 5-coordinate geometry to one Li(2), one Li(4), one Li(5), one Mn(2), and one B(1) atom. In the ninth O site, O(9) is bonded to one Li(1), one Li(5), one Mn(1), and one B(2) atom to form distorted corner-sharing OLi2MnB trigonal pyramids. 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 to one Li(1), one Li(2), one Mn(3), and one B(2) atom to form distorted OLi2MnB tetrahedra that share  a cornercorner with one O(6)LiMn2B trigonal pyramid and corners with two equivalent O(9)Li2MnB trigonal pyramids. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Mn(1), one Mn(2), and one B(1) atom.