LiMn2(B4O7)2 crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded in a 4-coordinate geometry to four equivalent O(6) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 5-coordinate geometry to one O(2) and four equivalent O(6) atoms. In the second Mn site, Mn(2) is bonded in a 5-coordinate geometry to one O(1) and four equivalent O(5) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded to one O(2), one O(3), and two equivalent O(5) atoms to form corner-sharing BO4 tetrahedra. In the second B site, B(2) is bonded to one O(1), one O(4), and two equivalent O(6) atoms to form corner-sharing BO4 tetrahedra. In the third B site, B(3) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing BO4 tetrahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Mn(2) and two equivalent B(2) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mn(1) and two equivalent B(1) atoms. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one B(1) and two equivalent B(3) atoms. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one B(2) and two equivalent B(3) atoms. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Mn(2), one B(1), and one B(3) atom. In the sixth O site, O(6) is bonded to one Li(1), one Mn(1), one B(2), and one B(3) atom to form a mixture of distorted corner and edge-sharing OLiMnB2 trigonal pyramids.
LiMn2(B4O7)2 crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded in a 4-coordinate geometry to four equivalent O(6) atoms. All Li(1)-O(6) bond lengths are 2.07 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 5-coordinate geometry to one O(2) and four equivalent O(6) atoms. The Mn(1)-O(2) bond length is 2.16 Å. All Mn(1)-O(6) bond lengths are 2.23 Å. In the second Mn site, Mn(2) is bonded in a 5-coordinate geometry to one O(1) and four equivalent O(5) atoms. The Mn(2)-O(1) bond length is 2.22 Å. All Mn(2)-O(5) bond lengths are 2.24 Å. There are three inequivalent B sites. In the first B site, B(1) is bonded to one O(2), one O(3), and two equivalent O(5) atoms to form corner-sharing BO4 tetrahedra. The B(1)-O(2) bond length is 1.49 Å. The B(1)-O(3) bond length is 1.64 Å. Both B(1)-O(5) bond lengths are 1.43 Å. In the second B site, B(2) is bonded to one O(1), one O(4), and two equivalent O(6) atoms to form corner-sharing BO4 tetrahedra. The B(2)-O(1) bond length is 1.49 Å. The B(2)-O(4) bond length is 1.55 Å. Both B(2)-O(6) bond lengths are 1.46 Å. In the third B site, B(3) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing BO4 tetrahedra. The B(3)-O(3) bond length is 1.56 Å. The B(3)-O(4) bond length is 1.59 Å. The B(3)-O(5) bond length is 1.43 Å. The B(3)-O(6) bond length is 1.47 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Mn(2) and two equivalent B(2) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mn(1) and two equivalent B(1) atoms. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one B(1) and two equivalent B(3) atoms. In the fourth O site, O(4) is bonded in a trigonal non-coplanar geometry to one B(2) and two equivalent B(3) atoms. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Mn(2), one B(1), and one B(3) atom. In the sixth O site, O(6) is bonded to one Li(1), one Mn(1), one B(2), and one B(3) atom to form a mixture of distorted corner and edge-sharing OLiMnB2 trigonal pyramids.