Li3Mn4(BO3)4 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(5), and one O(7) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Mn(1)O5 trigonal bipyramid,  a cornercorner with one Mn(4)O5 trigonal bipyramid, corners with two equivalent Mn(2)O5 trigonal bipyramids,  an edgeedge with one Mn(1)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the second Li site, Li(2) is bonded to one O(2), one O(3), 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(3)O5 trigonal bipyramid, corners with two equivalent Mn(1)O5 trigonal bipyramids,  an edgeedge with one Mn(2)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O4 trigonal pyramid. In the third Li site, Li(3) is bonded to one O(11), one O(12), one O(6), 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(4)O5 trigonal bipyramid, corners with two equivalent Mn(3)O5 trigonal bipyramids, and  an edgeedge with one Mn(4)O5 trigonal bipyramid. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(12), one O(3), one O(5), and one O(7) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(1)O4 trigonal pyramid, corners with two equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Mn(2)O5 trigonal bipyramid,  an edgeedge with one Mn(4)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O4 trigonal pyramid. In the second Mn site, Mn(2) is bonded to one O(2), one O(3), one O(4), one O(7), and one O(9) atom to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 trigonal pyramid, corners with two equivalent Li(1)O4 trigonal pyramids,  an edgeedge with one Mn(1)O5 trigonal bipyramid,  an edgeedge with one Mn(3)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the third Mn site, Mn(3) is bonded to one O(10), one O(11), one O(4), one O(6), and one O(9) atom to form MnO5 trigonal bipyramids that share corners with two equivalent Li(3)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Mn(2)O5 trigonal bipyramid, and  an edgeedge with one Mn(4)O5 trigonal bipyramid. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(10), one O(12), one O(6), and one O(8) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(1)O4 trigonal pyramid,  an edgeedge with one Li(3)O4 tetrahedra,  an edgeedge with one Mn(1)O5 trigonal bipyramid, and  an edgeedge with one Mn(3)O5 trigonal bipyramid. There are four inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(11), one O(12), and one O(3) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(1), one O(10), and one O(2) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(7), one O(8), and one O(9) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Mn(4), and one B(3) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Mn(2), and one B(3) atom. In the third O site, O(3) is bonded to one Li(2), one Mn(1), one Mn(2), and one B(2) atom to form distorted edge-sharing OLiMn2B tetrahedra. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Mn(2), one Mn(3), and one B(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Mn(1), and one B(1) atom. In the sixth O site, O(6) is bonded in a distorted tetrahedral geometry to one Li(3), one Mn(3), one Mn(4), and one B(1) atom. In the seventh O site, O(7) is bonded to one Li(1), one Mn(1), one Mn(2), and one B(4) atom to form distorted edge-sharing OLiMn2B tetrahedra. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Mn(4), and one B(4) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Mn(2), one Mn(3), and one B(4) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Mn(3), one Mn(4), and one B(3) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(3), and one B(2) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(3), one Mn(1), one Mn(4), and one B(2) atom.
Li3Mn4(BO3)4 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(5), and one O(7) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Mn(1)O5 trigonal bipyramid,  a cornercorner with one Mn(4)O5 trigonal bipyramid, corners with two equivalent Mn(2)O5 trigonal bipyramids,  an edgeedge with one Mn(1)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O4 trigonal pyramid. The Li(1)-O(1) bond length is 2.00 Å. The Li(1)-O(2) bond length is 1.95 Å. The Li(1)-O(5) bond length is 2.06 Å. The Li(1)-O(7) bond length is 1.96 Å. In the second Li site, Li(2) is bonded to one O(2), one O(3), 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(3)O5 trigonal bipyramid, corners with two equivalent Mn(1)O5 trigonal bipyramids,  an edgeedge with one Mn(2)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O4 trigonal pyramid. The Li(2)-O(2) bond length is 2.03 Å. The Li(2)-O(3) bond length is 1.99 Å. The Li(2)-O(4) bond length is 1.99 Å. The Li(2)-O(5) bond length is 1.96 Å. In the third Li site, Li(3) is bonded to one O(11), one O(12), one O(6), 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(4)O5 trigonal bipyramid, corners with two equivalent Mn(3)O5 trigonal bipyramids, and  an edgeedge with one Mn(4)O5 trigonal bipyramid. The Li(3)-O(11) bond length is 1.91 Å. The Li(3)-O(12) bond length is 2.02 Å. The Li(3)-O(6) bond length is 2.04 Å. The Li(3)-O(8) bond length is 1.97 Å. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(12), one O(3), one O(5), and one O(7) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(1)O4 trigonal pyramid, corners with two equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Mn(2)O5 trigonal bipyramid,  an edgeedge with one Mn(4)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O4 trigonal pyramid. The Mn(1)-O(1) bond length is 2.34 Å. The Mn(1)-O(12) bond length is 2.11 Å. The Mn(1)-O(3) bond length is 2.15 Å. The Mn(1)-O(5) bond length is 2.10 Å. The Mn(1)-O(7) bond length is 2.19 Å. In the second Mn site, Mn(2) is bonded to one O(2), one O(3), one O(4), one O(7), and one O(9) atom to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 trigonal pyramid, corners with two equivalent Li(1)O4 trigonal pyramids,  an edgeedge with one Mn(1)O5 trigonal bipyramid,  an edgeedge with one Mn(3)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O4 trigonal pyramid. The Mn(2)-O(2) bond length is 2.12 Å. The Mn(2)-O(3) bond length is 2.20 Å. The Mn(2)-O(4) bond length is 2.34 Å. The Mn(2)-O(7) bond length is 2.13 Å. The Mn(2)-O(9) bond length is 2.07 Å. In the third Mn site, Mn(3) is bonded to one O(10), one O(11), one O(4), one O(6), and one O(9) atom to form MnO5 trigonal bipyramids that share corners with two equivalent Li(3)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Mn(2)O5 trigonal bipyramid, and  an edgeedge with one Mn(4)O5 trigonal bipyramid. The Mn(3)-O(10) bond length is 1.96 Å. The Mn(3)-O(11) bond length is 2.00 Å. The Mn(3)-O(4) bond length is 2.14 Å. The Mn(3)-O(6) bond length is 2.03 Å. The Mn(3)-O(9) bond length is 1.98 Å. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(10), one O(12), one O(6), and one O(8) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(1)O4 trigonal pyramid,  an edgeedge with one Li(3)O4 tetrahedra,  an edgeedge with one Mn(1)O5 trigonal bipyramid, and  an edgeedge with one Mn(3)O5 trigonal bipyramid. The Mn(4)-O(1) bond length is 2.12 Å. The Mn(4)-O(10) bond length is 2.17 Å. The Mn(4)-O(12) bond length is 2.30 Å. The Mn(4)-O(6) bond length is 2.22 Å. The Mn(4)-O(8) bond length is 2.06 Å. There are four inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. The B(1)-O(4) bond length is 1.39 Å. The B(1)-O(5) bond length is 1.38 Å. The B(1)-O(6) bond length is 1.41 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(11), one O(12), and one O(3) atom. The B(2)-O(11) bond length is 1.38 Å. The B(2)-O(12) bond length is 1.39 Å. The B(2)-O(3) bond length is 1.41 Å. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(1), one O(10), and one O(2) atom. The B(3)-O(1) bond length is 1.39 Å. The B(3)-O(10) bond length is 1.42 Å. The B(3)-O(2) bond length is 1.38 Å. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(7), one O(8), and one O(9) atom. The B(4)-O(7) bond length is 1.41 Å. The B(4)-O(8) bond length is 1.35 Å. The B(4)-O(9) bond length is 1.41 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Mn(4), and one B(3) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Mn(2), and one B(3) atom. In the third O site, O(3) is bonded to one Li(2), one Mn(1), one Mn(2), and one B(2) atom to form distorted edge-sharing OLiMn2B tetrahedra. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Mn(2), one Mn(3), and one B(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Mn(1), and one B(1) atom. In the sixth O site, O(6) is bonded in a distorted tetrahedral geometry to one Li(3), one Mn(3), one Mn(4), and one B(1) atom. In the seventh O site, O(7) is bonded to one Li(1), one Mn(1), one Mn(2), and one B(4) atom to form distorted edge-sharing OLiMn2B tetrahedra. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Mn(4), and one B(4) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Mn(2), one Mn(3), and one B(4) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Mn(3), one Mn(4), and one B(3) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(3), and one B(2) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(3), one Mn(1), one Mn(4), and one B(2) atom.