Li2Ni3(BO3)3 crystallizes in the monoclinic Pm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(9), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with two equivalent Ni(1)O5 square pyramids, corners with two equivalent Ni(2)O5 square pyramids, and corners with two equivalent Ni(3)O5 square pyramids. In the second Li site, Li(2) is bonded to one O(13), one O(5), and two equivalent O(6) atoms to form LiO4 tetrahedra that share corners with two equivalent Ni(1)O5 square pyramids, corners with two equivalent Ni(2)O5 square pyramids, and corners with two equivalent Ni(3)O5 square pyramids. In the third Li site, Li(3) is bonded to one O(11), one O(7), and two equivalent O(15) atoms to form LiO4 tetrahedra that share corners with two equivalent Ni(1)O5 square pyramids, corners with two equivalent Ni(2)O5 square pyramids, corners with two equivalent Ni(3)O5 square pyramids, and corners with two equivalent Li(4)O4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(12), one O(8), and two equivalent O(15) atoms to form LiO4 tetrahedra that share corners with two equivalent Ni(1)O5 square pyramids, corners with two equivalent Ni(2)O5 square pyramids, corners with two equivalent Ni(3)O5 square pyramids, and corners with two equivalent Li(3)O4 tetrahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(11), one O(12), one O(2), one O(3), and one O(6) atom to form distorted NiO5 square pyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, and edges with two equivalent Ni(1)O5 square pyramids. In the second Ni site, Ni(2) is bonded to one O(10), one O(13), one O(14), one O(15), and one O(9) atom to form distorted NiO5 square pyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, and edges with two equivalent Ni(2)O5 square pyramids. In the third Ni site, Ni(3) is bonded to one O(1), one O(4), one O(5), one O(7), and one O(8) atom to form distorted NiO5 square pyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, and edges with two equivalent Ni(3)O5 square pyramids. There are five inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(12), one O(4), 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(11), and one O(5) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(1), one O(15), and one O(6) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(13), one O(3), and one O(7) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(14), one O(2), and one O(8) atom. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Ni(3), and one B(3) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Ni(1), and one B(5) atom to form a mixture of distorted corner and edge-sharing OLiNi2B tetrahedra. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ni(1) and one B(4) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Ni(3) and one B(1) atom. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Ni(3), and one B(2) atom to form a mixture of distorted corner and edge-sharing OLiNi2B tetrahedra. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Ni(1), and one B(3) atom. In the seventh O site, O(7) is bonded to one Li(3), two equivalent Ni(3), and one B(4) atom to form distorted OLiNi2B tetrahedra that share  a cornercorner with one O(11)LiNi2B tetrahedra,  a cornercorner with one O(13)LiNi2B tetrahedra, corners with two equivalent O(15)Li2NiB tetrahedra, corners with two equivalent O(8)LiNi2B tetrahedra, and  an edgeedge with one O(5)LiNi2B tetrahedra. In the eighth O site, O(8) is bonded to one Li(4), two equivalent Ni(3), and one B(5) atom to form distorted OLiNi2B tetrahedra that share  a cornercorner with one O(12)LiNi2B tetrahedra,  a cornercorner with one O(2)LiNi2B tetrahedra, corners with two equivalent O(15)Li2NiB tetrahedra, corners with two equivalent O(5)LiNi2B tetrahedra, and corners with two equivalent O(7)LiNi2B tetrahedra. In the ninth O site, O(9) is bonded to one Li(1), two equivalent Ni(2), and one B(1) atom to form distorted OLiNi2B tetrahedra that share  a cornercorner with one O(12)LiNi2B tetrahedra,  a cornercorner with one O(2)LiNi2B tetrahedra, corners with two equivalent O(15)Li2NiB tetrahedra, and corners with two equivalent O(13)LiNi2B tetrahedra. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to two equivalent Ni(2) and one B(2) atom. In the eleventh O site, O(11) is bonded to one Li(3), two equivalent Ni(1), and one B(2) atom to form distorted OLiNi2B tetrahedra that share  a cornercorner with one O(5)LiNi2B tetrahedra,  a cornercorner with one O(7)LiNi2B tetrahedra, corners with two equivalent O(15)Li2NiB tetrahedra, corners with two equivalent O(12)LiNi2B tetrahedra, and corners with two equivalent O(2)LiNi2B tetrahedra. In the twelfth O site, O(12) is bonded to one Li(4), two equivalent Ni(1), and one B(1) atom to form distorted OLiNi2B tetrahedra that share  a cornercorner with one O(8)LiNi2B tetrahedra,  a cornercorner with one O(9)LiNi2B tetrahedra, corners with two equivalent O(15)Li2NiB tetrahedra, corners with two equivalent O(11)LiNi2B tetrahedra, and  an edgeedge with one O(2)LiNi2B tetrahedra. In the thirteenth O site, O(13) is bonded to one Li(2), two equivalent Ni(2), and one B(4) atom to form distorted OLiNi2B tetrahedra that share  a cornercorner with one O(5)LiNi2B tetrahedra,  a cornercorner with one O(7)LiNi2B tetrahedra, corners with two equivalent O(15)Li2NiB tetrahedra, and corners with two equivalent O(9)LiNi2B tetrahedra. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ni(2) and one B(5) atom. In the fifteenth O site, O(15) is bonded to one Li(3), one Li(4), one Ni(2), and one B(3) atom to form distorted OLi2NiB tetrahedra that share  a cornercorner with one O(11)LiNi2B tetrahedra,  a cornercorner with one O(12)LiNi2B tetrahedra,  a cornercorner with one O(13)LiNi2B tetrahedra,  a cornercorner with one O(7)LiNi2B tetrahedra,  a cornercorner with one O(8)LiNi2B tetrahedra,  a cornercorner with one O(9)LiNi2B tetrahedra, and corners with two equivalent O(15)Li2NiB tetrahedra.
Li2Ni3(BO3)3 crystallizes in the monoclinic Pm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(9), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with two equivalent Ni(1)O5 square pyramids, corners with two equivalent Ni(2)O5 square pyramids, and corners with two equivalent Ni(3)O5 square pyramids. The Li(1)-O(2) bond length is 1.96 Å. The Li(1)-O(9) bond length is 2.02 Å. Both Li(1)-O(1) bond lengths are 1.95 Å. In the second Li site, Li(2) is bonded to one O(13), one O(5), and two equivalent O(6) atoms to form LiO4 tetrahedra that share corners with two equivalent Ni(1)O5 square pyramids, corners with two equivalent Ni(2)O5 square pyramids, and corners with two equivalent Ni(3)O5 square pyramids. The Li(2)-O(13) bond length is 1.96 Å. The Li(2)-O(5) bond length is 2.02 Å. Both Li(2)-O(6) bond lengths are 1.94 Å. In the third Li site, Li(3) is bonded to one O(11), one O(7), and two equivalent O(15) atoms to form LiO4 tetrahedra that share corners with two equivalent Ni(1)O5 square pyramids, corners with two equivalent Ni(2)O5 square pyramids, corners with two equivalent Ni(3)O5 square pyramids, and corners with two equivalent Li(4)O4 tetrahedra. The Li(3)-O(11) bond length is 2.03 Å. The Li(3)-O(7) bond length is 1.99 Å. Both Li(3)-O(15) bond lengths are 1.96 Å. In the fourth Li site, Li(4) is bonded to one O(12), one O(8), and two equivalent O(15) atoms to form LiO4 tetrahedra that share corners with two equivalent Ni(1)O5 square pyramids, corners with two equivalent Ni(2)O5 square pyramids, corners with two equivalent Ni(3)O5 square pyramids, and corners with two equivalent Li(3)O4 tetrahedra. The Li(4)-O(12) bond length is 2.03 Å. The Li(4)-O(8) bond length is 1.98 Å. Both Li(4)-O(15) bond lengths are 1.95 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(11), one O(12), one O(2), one O(3), and one O(6) atom to form distorted NiO5 square pyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, and edges with two equivalent Ni(1)O5 square pyramids. The Ni(1)-O(11) bond length is 2.05 Å. The Ni(1)-O(12) bond length is 2.07 Å. The Ni(1)-O(2) bond length is 2.07 Å. The Ni(1)-O(3) bond length is 2.08 Å. The Ni(1)-O(6) bond length is 1.96 Å. In the second Ni site, Ni(2) is bonded to one O(10), one O(13), one O(14), one O(15), and one O(9) atom to form distorted NiO5 square pyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, and edges with two equivalent Ni(2)O5 square pyramids. The Ni(2)-O(10) bond length is 2.03 Å. The Ni(2)-O(13) bond length is 2.09 Å. The Ni(2)-O(14) bond length is 2.07 Å. The Ni(2)-O(15) bond length is 2.01 Å. The Ni(2)-O(9) bond length is 2.05 Å. In the third Ni site, Ni(3) is bonded to one O(1), one O(4), one O(5), one O(7), and one O(8) atom to form distorted NiO5 square pyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, and edges with two equivalent Ni(3)O5 square pyramids. The Ni(3)-O(1) bond length is 1.98 Å. The Ni(3)-O(4) bond length is 2.01 Å. The Ni(3)-O(5) bond length is 2.05 Å. The Ni(3)-O(7) bond length is 2.09 Å. The Ni(3)-O(8) bond length is 2.12 Å. There are five inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(12), one O(4), and one O(9) atom. The B(1)-O(12) bond length is 1.38 Å. The B(1)-O(4) bond length is 1.38 Å. The B(1)-O(9) bond length is 1.39 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(5) atom. The B(2)-O(10) bond length is 1.37 Å. The B(2)-O(11) bond length is 1.39 Å. The B(2)-O(5) bond length is 1.38 Å. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(1), one O(15), and one O(6) atom. The B(3)-O(1) bond length is 1.38 Å. The B(3)-O(15) bond length is 1.39 Å. The B(3)-O(6) bond length is 1.37 Å. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(13), one O(3), and one O(7) atom. The B(4)-O(13) bond length is 1.39 Å. The B(4)-O(3) bond length is 1.38 Å. The B(4)-O(7) bond length is 1.40 Å. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(14), one O(2), and one O(8) atom. The B(5)-O(14) bond length is 1.38 Å. The B(5)-O(2) bond length is 1.40 Å. The B(5)-O(8) bond length is 1.39 Å. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Ni(3), and one B(3) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Ni(1), and one B(5) atom to form a mixture of distorted corner and edge-sharing OLiNi2B tetrahedra. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ni(1) and one B(4) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Ni(3) and one B(1) atom. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Ni(3), and one B(2) atom to form a mixture of distorted corner and edge-sharing OLiNi2B tetrahedra. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Ni(1), and one B(3) atom. In the seventh O site, O(7) is bonded to one Li(3), two equivalent Ni(3), and one B(4) atom to form distorted OLiNi2B tetrahedra that share  a cornercorner with one O(11)LiNi2B tetrahedra,  a cornercorner with one O(13)LiNi2B tetrahedra, corners with two equivalent O(15)Li2NiB tetrahedra, corners with two equivalent O(8)LiNi2B tetrahedra, and  an edgeedge with one O(5)LiNi2B tetrahedra. In the eighth O site, O(8) is bonded to one Li(4), two equivalent Ni(3), and one B(5) atom to form distorted OLiNi2B tetrahedra that share  a cornercorner with one O(12)LiNi2B tetrahedra,  a cornercorner with one O(2)LiNi2B tetrahedra, corners with two equivalent O(15)Li2NiB tetrahedra, corners with two equivalent O(5)LiNi2B tetrahedra, and corners with two equivalent O(7)LiNi2B tetrahedra. In the ninth O site, O(9) is bonded to one Li(1), two equivalent Ni(2), and one B(1) atom to form distorted OLiNi2B tetrahedra that share  a cornercorner with one O(12)LiNi2B tetrahedra,  a cornercorner with one O(2)LiNi2B tetrahedra, corners with two equivalent O(15)Li2NiB tetrahedra, and corners with two equivalent O(13)LiNi2B tetrahedra. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to two equivalent Ni(2) and one B(2) atom. In the eleventh O site, O(11) is bonded to one Li(3), two equivalent Ni(1), and one B(2) atom to form distorted OLiNi2B tetrahedra that share  a cornercorner with one O(5)LiNi2B tetrahedra,  a cornercorner with one O(7)LiNi2B tetrahedra, corners with two equivalent O(15)Li2NiB tetrahedra, corners with two equivalent O(12)LiNi2B tetrahedra, and corners with two equivalent O(2)LiNi2B tetrahedra. In the twelfth O site, O(12) is bonded to one Li(4), two equivalent Ni(1), and one B(1) atom to form distorted OLiNi2B tetrahedra that share  a cornercorner with one O(8)LiNi2B tetrahedra,  a cornercorner with one O(9)LiNi2B tetrahedra, corners with two equivalent O(15)Li2NiB tetrahedra, corners with two equivalent O(11)LiNi2B tetrahedra, and  an edgeedge with one O(2)LiNi2B tetrahedra. In the thirteenth O site, O(13) is bonded to one Li(2), two equivalent Ni(2), and one B(4) atom to form distorted OLiNi2B tetrahedra that share  a cornercorner with one O(5)LiNi2B tetrahedra,  a cornercorner with one O(7)LiNi2B tetrahedra, corners with two equivalent O(15)Li2NiB tetrahedra, and corners with two equivalent O(9)LiNi2B tetrahedra. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ni(2) and one B(5) atom. In the fifteenth O site, O(15) is bonded to one Li(3), one Li(4), one Ni(2), and one B(3) atom to form distorted OLi2NiB tetrahedra that share  a cornercorner with one O(11)LiNi2B tetrahedra,  a cornercorner with one O(12)LiNi2B tetrahedra,  a cornercorner with one O(13)LiNi2B tetrahedra,  a cornercorner with one O(7)LiNi2B tetrahedra,  a cornercorner with one O(8)LiNi2B tetrahedra,  a cornercorner with one O(9)LiNi2B tetrahedra, and corners with two equivalent O(15)Li2NiB tetrahedra.