LiMn2(BO3)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(4)O5 trigonal bipyramid, corners with three equivalent Mn(1)O5 trigonal bipyramids, and  an edgeedge with one Mn(3)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(10), one O(11), one O(12), and one O(5) atom to form LiO4 tetrahedra 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(4)O5 trigonal bipyramids, and  an edgeedge with one Mn(2)O5 trigonal bipyramid. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), two equivalent O(2), and two equivalent O(4) atoms to form MnO5 trigonal bipyramids that share corners with three equivalent Li(1)O4 tetrahedra and edges with two equivalent Mn(1)O5 trigonal bipyramids. In the second Mn site, Mn(2) is bonded to one O(5), two equivalent O(10), and two equivalent O(8) atoms to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and edges with two equivalent Mn(2)O5 trigonal bipyramids. In the third Mn site, Mn(3) is bonded to one O(11), one O(3), one O(6), one O(7), and one O(9) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra, and edges with two equivalent Mn(4)O5 trigonal bipyramids. In the fourth Mn site, Mn(4) is bonded to one O(11), one O(12), one O(3), one O(7), 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, and edges with two equivalent Mn(3)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(5), one O(7), and one O(9) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(10), one O(12), and one O(8) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(2), one O(4), 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(11), and one O(3) 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(1), one Mn(1), and one B(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Mn(1) and one B(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Mn(3), one Mn(4), and one B(4) atom. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Mn(1), and one B(3) atom to form distorted edge-sharing OLiMn2B tetrahedra. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Mn(2), and one B(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mn(3), and one B(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Mn(3), one Mn(4), and one B(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn(2) and one B(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(4), and one B(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Mn(2), and one B(2) atom. In the eleventh O site, O(11) is bonded in a distorted tetrahedral geometry to one Li(2), one Mn(3), one Mn(4), and one B(4) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(4), and one B(2) atom.
LiMn2(BO3)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(4)O5 trigonal bipyramid, corners with three equivalent Mn(1)O5 trigonal bipyramids, and  an edgeedge with one Mn(3)O5 trigonal bipyramid. The Li(1)-O(1) bond length is 1.92 Å. The Li(1)-O(3) bond length is 2.08 Å. The Li(1)-O(4) bond length is 2.08 Å. The Li(1)-O(6) bond length is 1.99 Å. In the second Li site, Li(2) is bonded to one O(10), one O(11), one O(12), and one O(5) atom to form LiO4 tetrahedra 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(4)O5 trigonal bipyramids, and  an edgeedge with one Mn(2)O5 trigonal bipyramid. The Li(2)-O(10) bond length is 2.11 Å. The Li(2)-O(11) bond length is 2.04 Å. The Li(2)-O(12) bond length is 1.93 Å. The Li(2)-O(5) 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), two equivalent O(2), and two equivalent O(4) atoms to form MnO5 trigonal bipyramids that share corners with three equivalent Li(1)O4 tetrahedra and edges with two equivalent Mn(1)O5 trigonal bipyramids. The Mn(1)-O(1) bond length is 2.05 Å. There is one shorter (2.03 Å) and one longer (2.05 Å) Mn(1)-O(2) bond length. There is one shorter (2.07 Å) and one longer (2.11 Å) Mn(1)-O(4) bond length. In the second Mn site, Mn(2) is bonded to one O(5), two equivalent O(10), and two equivalent O(8) atoms to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and edges with two equivalent Mn(2)O5 trigonal bipyramids. The Mn(2)-O(5) bond length is 2.02 Å. There is one shorter (2.13 Å) and one longer (2.18 Å) Mn(2)-O(10) bond length. There is one shorter (2.06 Å) and one longer (2.11 Å) Mn(2)-O(8) bond length. In the third Mn site, Mn(3) is bonded to one O(11), one O(3), one O(6), one O(7), and one O(9) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra, and edges with two equivalent Mn(4)O5 trigonal bipyramids. The Mn(3)-O(11) bond length is 2.19 Å. The Mn(3)-O(3) bond length is 2.23 Å. The Mn(3)-O(6) bond length is 2.07 Å. The Mn(3)-O(7) bond length is 2.17 Å. The Mn(3)-O(9) bond length is 2.11 Å. In the fourth Mn site, Mn(4) is bonded to one O(11), one O(12), one O(3), one O(7), 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, and edges with two equivalent Mn(3)O5 trigonal bipyramids. The Mn(4)-O(11) bond length is 2.07 Å. The Mn(4)-O(12) bond length is 1.98 Å. The Mn(4)-O(3) bond length is 2.11 Å. The Mn(4)-O(7) bond length is 1.96 Å. The Mn(4)-O(9) bond length is 1.98 Å. There are four inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(5), one O(7), and one O(9) atom. The B(1)-O(5) bond length is 1.35 Å. The B(1)-O(7) bond length is 1.41 Å. The B(1)-O(9) bond length is 1.40 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(10), one O(12), and one O(8) atom. The B(2)-O(10) bond length is 1.41 Å. The B(2)-O(12) bond length is 1.37 Å. The B(2)-O(8) bond length is 1.39 Å. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(6) atom. The B(3)-O(2) bond length is 1.39 Å. The B(3)-O(4) bond length is 1.43 Å. The B(3)-O(6) bond length is 1.34 Å. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(1), one O(11), and one O(3) atom. The B(4)-O(1) bond length is 1.36 Å. The B(4)-O(11) bond length is 1.42 Å. The B(4)-O(3) 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(1), one Mn(1), and one B(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Mn(1) and one B(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Mn(3), one Mn(4), and one B(4) atom. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Mn(1), and one B(3) atom to form distorted edge-sharing OLiMn2B tetrahedra. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Mn(2), and one B(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mn(3), and one B(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Mn(3), one Mn(4), and one B(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn(2) and one B(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(4), and one B(1) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Mn(2), and one B(2) atom. In the eleventh O site, O(11) is bonded in a distorted tetrahedral geometry to one Li(2), one Mn(3), one Mn(4), and one B(4) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(4), and one B(2) atom.