LiNiBO3 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 trigonal pyramids that share corners with four equivalent Ni(1)O5 trigonal bipyramids,  an edgeedge with one Ni(1)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O4 trigonal pyramid. Ni(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form NiO5 trigonal bipyramids that share corners with four equivalent Li(1)O4 trigonal pyramids, edges with two equivalent Ni(1)O5 trigonal bipyramids, and  an edgeedge with one Li(1)O4 trigonal pyramid. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Ni(1), and one B(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Ni(1), and one B(1) atom to form distorted edge-sharing OLiNi2B tetrahedra. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Ni(1), and one B(1) atom.
LiNiBO3 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 trigonal pyramids that share corners with four equivalent Ni(1)O5 trigonal bipyramids,  an edgeedge with one Ni(1)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O4 trigonal pyramid. The Li(1)-O(1) bond length is 1.98 Å. The Li(1)-O(2) bond length is 1.90 Å. There is one shorter (1.95 Å) and one longer (2.04 Å) Li(1)-O(3) bond length. Ni(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form NiO5 trigonal bipyramids that share corners with four equivalent Li(1)O4 trigonal pyramids, edges with two equivalent Ni(1)O5 trigonal bipyramids, and  an edgeedge with one Li(1)O4 trigonal pyramid. The Ni(1)-O(3) bond length is 2.03 Å. There is one shorter (2.02 Å) and one longer (2.15 Å) Ni(1)-O(1) bond length. There is one shorter (2.04 Å) and one longer (2.08 Å) Ni(1)-O(2) bond length. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The B(1)-O(1) bond length is 1.39 Å. The B(1)-O(2) bond length is 1.40 Å. The B(1)-O(3) bond length is 1.38 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Ni(1), and one B(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Ni(1), and one B(1) atom to form distorted edge-sharing OLiNi2B tetrahedra. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Ni(1), and one B(1) atom.