Li3Ni(BO2)5 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(3), one O(5), one O(7), and one O(9) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(10), one O(4), and one O(6) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(4), one O(7), one O(8), and two equivalent O(2) atoms. Ni(1) is bonded to one O(1), one O(3), one O(4), one O(6), and two equivalent O(5) atoms to form distorted NiO6 octahedra that share  an edgeedge with one Ni(1)O6 octahedra and  an edgeedge with one B(2)O4 tetrahedra. There are five inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(10), and one O(3) atom. In the second B site, B(2) is bonded to one O(2), one O(3), one O(6), and one O(8) atom to form BO4 tetrahedra that share  an edgeedge with one Ni(1)O6 octahedra. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(9) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(10), one O(5), and one O(8) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(6), one O(7), and one O(9) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Li(2), one Ni(1), and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Li(3), one B(2), and one B(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Ni(1), one B(1), and one B(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Ni(1), and one B(3) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Ni(1), and one B(4) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(2), one Ni(1), one B(2), and one B(5) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(1), one Li(3), and one B(5) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(3), one B(2), and one B(4) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one B(3), and one B(5) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(2), one B(1), and one B(4) atom.
Li3Ni(BO2)5 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(3), one O(5), one O(7), and one O(9) atom. The Li(1)-O(3) bond length is 2.27 Å. The Li(1)-O(5) bond length is 2.23 Å. The Li(1)-O(7) bond length is 1.90 Å. The Li(1)-O(9) bond length is 2.45 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(10), one O(4), and one O(6) atom. The Li(2)-O(1) bond length is 2.34 Å. The Li(2)-O(10) bond length is 2.00 Å. The Li(2)-O(4) bond length is 2.36 Å. The Li(2)-O(6) bond length is 2.20 Å. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(4), one O(7), one O(8), and two equivalent O(2) atoms. The Li(3)-O(4) bond length is 2.49 Å. The Li(3)-O(7) bond length is 1.88 Å. The Li(3)-O(8) bond length is 2.17 Å. There is one shorter (1.99 Å) and one longer (2.25 Å) Li(3)-O(2) bond length. Ni(1) is bonded to one O(1), one O(3), one O(4), one O(6), and two equivalent O(5) atoms to form distorted NiO6 octahedra that share  an edgeedge with one Ni(1)O6 octahedra and  an edgeedge with one B(2)O4 tetrahedra. The Ni(1)-O(1) bond length is 1.97 Å. The Ni(1)-O(3) bond length is 2.18 Å. The Ni(1)-O(4) bond length is 2.05 Å. The Ni(1)-O(6) bond length is 2.35 Å. There is one shorter (2.07 Å) and one longer (2.08 Å) Ni(1)-O(5) bond length. There are five inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(10), and one O(3) atom. The B(1)-O(1) bond length is 1.31 Å. The B(1)-O(10) bond length is 1.41 Å. The B(1)-O(3) bond length is 1.40 Å. In the second B site, B(2) is bonded to one O(2), one O(3), one O(6), and one O(8) atom to form BO4 tetrahedra that share  an edgeedge with one Ni(1)O6 octahedra. The B(2)-O(2) bond length is 1.46 Å. The B(2)-O(3) bond length is 1.50 Å. The B(2)-O(6) bond length is 1.48 Å. The B(2)-O(8) bond length is 1.47 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(9) atom. The B(3)-O(2) bond length is 1.40 Å. The B(3)-O(4) bond length is 1.33 Å. The B(3)-O(9) bond length is 1.40 Å. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(10), one O(5), and one O(8) atom. The B(4)-O(10) bond length is 1.40 Å. The B(4)-O(5) bond length is 1.34 Å. The B(4)-O(8) bond length is 1.38 Å. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(6), one O(7), and one O(9) atom. The B(5)-O(6) bond length is 1.41 Å. The B(5)-O(7) bond length is 1.32 Å. The B(5)-O(9) bond length is 1.42 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Li(2), one Ni(1), and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Li(3), one B(2), and one B(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Ni(1), one B(1), and one B(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Ni(1), and one B(3) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Ni(1), and one B(4) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(2), one Ni(1), one B(2), and one B(5) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(1), one Li(3), and one B(5) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(3), one B(2), and one B(4) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one B(3), and one B(5) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(2), one B(1), and one B(4) atom.