LiNiBO3 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(3), one O(5), and two equivalent O(1) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(4), one O(6), and two equivalent O(2) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), two equivalent O(3), and two equivalent O(6) atoms to form edge-sharing NiO5 trigonal bipyramids. In the second Ni site, Ni(2) is bonded to one O(2), two equivalent O(4), and two equivalent O(5) atoms to form edge-sharing NiO5 trigonal bipyramids. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Ni(1), and one B(2) atom to form distorted OLi2NiB trigonal pyramids that share  a cornercorner with one O(4)LiNi2B trigonal pyramid, corners with two equivalent O(3)LiNi2B trigonal pyramids,  an edgeedge with one O(1)Li2NiB trigonal pyramid, and  an edgeedge with one O(3)LiNi2B trigonal pyramid. In the second O site, O(2) is bonded to two equivalent Li(2), one Ni(2), and one B(1) atom to form distorted OLi2NiB trigonal pyramids that share  a cornercorner with one O(3)LiNi2B trigonal pyramid, corners with two equivalent O(4)LiNi2B trigonal pyramids,  an edgeedge with one O(2)Li2NiB trigonal pyramid, and  an edgeedge with one O(4)LiNi2B trigonal pyramid. In the third O site, O(3) is bonded to one Li(1), two equivalent Ni(1), and one B(1) atom to form distorted OLiNi2B trigonal pyramids that share  a cornercorner with one O(2)Li2NiB trigonal pyramid, corners with two equivalent O(1)Li2NiB trigonal pyramids,  an edgeedge with one O(1)Li2NiB trigonal pyramid, and  an edgeedge with one O(3)LiNi2B trigonal pyramid. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Ni(2), and one B(2) atom to form distorted OLiNi2B trigonal pyramids that share  a cornercorner with one O(1)Li2NiB trigonal pyramid, corners with two equivalent O(2)Li2NiB trigonal pyramids,  an edgeedge with one O(2)Li2NiB trigonal pyramid, and  an edgeedge with one O(4)LiNi2B trigonal pyramid. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Ni(2), and one B(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Ni(1), and one B(2) atom.
LiNiBO3 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(3), one O(5), and two equivalent O(1) atoms. The Li(1)-O(3) bond length is 2.08 Å. The Li(1)-O(5) bond length is 1.97 Å. There is one shorter (1.92 Å) and one longer (1.94 Å) Li(1)-O(1) bond length. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(4), one O(6), and two equivalent O(2) atoms. The Li(2)-O(4) bond length is 2.07 Å. The Li(2)-O(6) bond length is 1.97 Å. There is one shorter (1.92 Å) and one longer (1.94 Å) Li(2)-O(2) bond length. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), two equivalent O(3), and two equivalent O(6) atoms to form edge-sharing NiO5 trigonal bipyramids. The Ni(1)-O(1) bond length is 2.02 Å. There is one shorter (2.02 Å) and one longer (2.12 Å) Ni(1)-O(3) bond length. There is one shorter (2.02 Å) and one longer (2.08 Å) Ni(1)-O(6) bond length. In the second Ni site, Ni(2) is bonded to one O(2), two equivalent O(4), and two equivalent O(5) atoms to form edge-sharing NiO5 trigonal bipyramids. The Ni(2)-O(2) bond length is 2.02 Å. There is one shorter (2.02 Å) and one longer (2.12 Å) Ni(2)-O(4) bond length. There is one shorter (2.02 Å) and one longer (2.08 Å) Ni(2)-O(5) bond length. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(5) atom. The B(1)-O(2) bond length is 1.37 Å. The B(1)-O(3) bond length is 1.39 Å. The B(1)-O(5) bond length is 1.41 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(6) atom. The B(2)-O(1) bond length is 1.37 Å. The B(2)-O(4) bond length is 1.39 Å. The B(2)-O(6) bond length is 1.41 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Ni(1), and one B(2) atom to form distorted OLi2NiB trigonal pyramids that share  a cornercorner with one O(4)LiNi2B trigonal pyramid, corners with two equivalent O(3)LiNi2B trigonal pyramids,  an edgeedge with one O(1)Li2NiB trigonal pyramid, and  an edgeedge with one O(3)LiNi2B trigonal pyramid. In the second O site, O(2) is bonded to two equivalent Li(2), one Ni(2), and one B(1) atom to form distorted OLi2NiB trigonal pyramids that share  a cornercorner with one O(3)LiNi2B trigonal pyramid, corners with two equivalent O(4)LiNi2B trigonal pyramids,  an edgeedge with one O(2)Li2NiB trigonal pyramid, and  an edgeedge with one O(4)LiNi2B trigonal pyramid. In the third O site, O(3) is bonded to one Li(1), two equivalent Ni(1), and one B(1) atom to form distorted OLiNi2B trigonal pyramids that share  a cornercorner with one O(2)Li2NiB trigonal pyramid, corners with two equivalent O(1)Li2NiB trigonal pyramids,  an edgeedge with one O(1)Li2NiB trigonal pyramid, and  an edgeedge with one O(3)LiNi2B trigonal pyramid. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Ni(2), and one B(2) atom to form distorted OLiNi2B trigonal pyramids that share  a cornercorner with one O(1)Li2NiB trigonal pyramid, corners with two equivalent O(2)Li2NiB trigonal pyramids,  an edgeedge with one O(2)Li2NiB trigonal pyramid, and  an edgeedge with one O(4)LiNi2B trigonal pyramid. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Ni(2), and one B(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Ni(1), and one B(2) atom.