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 in a 2-coordinate geometry to one O(1), one O(3), and one O(4) atom. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to one O(11), one O(6), and one O(8) atom. In the third Li site, Li(3) is bonded in a 2-coordinate geometry to one O(2), one O(5), and one O(7) atom. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 3-coordinate geometry to one O(2), one O(3), and one O(4) atom. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to one O(2), one O(4), one O(5), and one O(7) atom. In the third Mn site, Mn(3) is bonded in a 2-coordinate geometry to one O(11), one O(6), and one O(9) atom. In the fourth Mn site, Mn(4) is bonded in a 2-coordinate geometry to one O(10), one O(11), and one O(9) atom. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 3-coordinate geometry to one O(1), one O(10), and one O(2) atom. In the second B site, B(2) is bonded in a 3-coordinate geometry to one O(4), one O(5), and one O(6) atom. In the third B site, B(3) is bonded in a distorted trigonal planar geometry to one O(7), one O(8), and one O(9) atom. In the fourth B site, B(4) is bonded in a 3-coordinate geometry to one O(11), one O(12), and one O(3) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Li(1) and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(3), one Mn(1), one Mn(2), and one B(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one B(4) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Mn(2), and one B(2) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Li(3), one Mn(2), and one B(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(3), and one B(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Mn(2), and one B(3) atom. In the eighth O site, O(8) is bonded in a water-like geometry to one Li(2) and one B(3) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(4), and one B(3) atom. In the tenth O site, O(10) is bonded in a water-like geometry to one Mn(4) and one B(1) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate 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 single-bond geometry to one B(4) 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 in a 2-coordinate geometry to one O(1), one O(3), and one O(4) atom. The Li(1)-O(1) bond length is 1.54 Å. The Li(1)-O(3) bond length is 2.00 Å. The Li(1)-O(4) bond length is 2.55 Å. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to one O(11), one O(6), and one O(8) atom. The Li(2)-O(11) bond length is 2.49 Å. The Li(2)-O(6) bond length is 2.01 Å. The Li(2)-O(8) bond length is 1.59 Å. In the third Li site, Li(3) is bonded in a 2-coordinate geometry to one O(2), one O(5), and one O(7) atom. The Li(3)-O(2) bond length is 2.49 Å. The Li(3)-O(5) bond length is 1.61 Å. The Li(3)-O(7) bond length is 1.98 Å. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 3-coordinate geometry to one O(2), one O(3), and one O(4) atom. The Mn(1)-O(2) bond length is 2.10 Å. The Mn(1)-O(3) bond length is 1.74 Å. The Mn(1)-O(4) bond length is 1.84 Å. In the second Mn site, Mn(2) is bonded in a 4-coordinate geometry to one O(2), one O(4), one O(5), and one O(7) atom. The Mn(2)-O(2) bond length is 1.83 Å. The Mn(2)-O(4) bond length is 2.19 Å. The Mn(2)-O(5) bond length is 2.46 Å. The Mn(2)-O(7) bond length is 1.73 Å. In the third Mn site, Mn(3) is bonded in a 2-coordinate geometry to one O(11), one O(6), and one O(9) atom. The Mn(3)-O(11) bond length is 1.77 Å. The Mn(3)-O(6) bond length is 1.72 Å. The Mn(3)-O(9) bond length is 2.35 Å. In the fourth Mn site, Mn(4) is bonded in a 2-coordinate geometry to one O(10), one O(11), and one O(9) atom. The Mn(4)-O(10) bond length is 1.51 Å. The Mn(4)-O(11) bond length is 2.21 Å. The Mn(4)-O(9) bond length is 1.48 Å. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 3-coordinate geometry to one O(1), one O(10), and one O(2) atom. The B(1)-O(1) bond length is 1.40 Å. The B(1)-O(10) bond length is 1.37 Å. The B(1)-O(2) bond length is 1.79 Å. In the second B site, B(2) is bonded in a 3-coordinate geometry to one O(4), one O(5), and one O(6) atom. The B(2)-O(4) bond length is 1.83 Å. The B(2)-O(5) bond length is 1.40 Å. The B(2)-O(6) bond length is 1.44 Å. In the third B site, B(3) is bonded in a distorted trigonal planar geometry to one O(7), one O(8), and one O(9) atom. The B(3)-O(7) bond length is 1.36 Å. The B(3)-O(8) bond length is 1.37 Å. The B(3)-O(9) bond length is 1.74 Å. In the fourth B site, B(4) is bonded in a 3-coordinate geometry to one O(11), one O(12), and one O(3) atom. The B(4)-O(11) bond length is 1.81 Å. The B(4)-O(12) bond length is 1.40 Å. The B(4)-O(3) bond length is 1.45 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Li(1) and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(3), one Mn(1), one Mn(2), and one B(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one B(4) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Mn(2), and one B(2) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Li(3), one Mn(2), and one B(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(3), and one B(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Mn(2), and one B(3) atom. In the eighth O site, O(8) is bonded in a water-like geometry to one Li(2) and one B(3) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Mn(3), one Mn(4), and one B(3) atom. In the tenth O site, O(10) is bonded in a water-like geometry to one Mn(4) and one B(1) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate 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 single-bond geometry to one B(4) atom.