Li3Ni(BO3)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(5), one O(6), and two equivalent O(3) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Ni(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Ni(1)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Ni(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. Ni(1) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form NiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, and corners with three equivalent Li(3)O4 tetrahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Ni(1), and one B(1) atom to form OLi2NiB tetrahedra that share corners with four equivalent O(4)Li2NiB tetrahedra and  a cornercorner with one O(3)Li3B trigonal pyramid. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(3), one Ni(1), and one B(2) atom. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), and one B(2) atom to form distorted OLi3B trigonal pyramids that share  a cornercorner with one O(1)Li2NiB tetrahedra,  a cornercorner with one O(4)Li2NiB tetrahedra, and  an edgeedge with one O(3)Li3B trigonal pyramid. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Ni(1), and one B(1) atom to form distorted OLi2NiB tetrahedra that share corners with four equivalent O(1)Li2NiB tetrahedra and  a cornercorner with one O(3)Li3B trigonal pyramid. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one B(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one Ni(1), and one B(2) atom.
Li3Ni(BO3)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(5), one O(6), and two equivalent O(3) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Ni(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The Li(1)-O(5) bond length is 1.97 Å. The Li(1)-O(6) bond length is 1.97 Å. There is one shorter (1.95 Å) and one longer (2.09 Å) Li(1)-O(3) bond length. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Ni(1)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The Li(2)-O(1) bond length is 2.02 Å. The Li(2)-O(3) bond length is 1.92 Å. The Li(2)-O(4) bond length is 2.31 Å. The Li(2)-O(5) bond length is 1.96 Å. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Ni(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The Li(3)-O(1) bond length is 2.00 Å. The Li(3)-O(2) bond length is 1.93 Å. The Li(3)-O(4) bond length is 1.96 Å. The Li(3)-O(5) bond length is 1.95 Å. Ni(1) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form NiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, and corners with three equivalent Li(3)O4 tetrahedra. The Ni(1)-O(1) bond length is 1.90 Å. The Ni(1)-O(2) bond length is 1.86 Å. The Ni(1)-O(4) bond length is 1.88 Å. The Ni(1)-O(6) bond length is 1.84 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(5) atom. The B(1)-O(1) bond length is 1.43 Å. The B(1)-O(4) bond length is 1.41 Å. The B(1)-O(5) bond length is 1.35 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. The B(2)-O(2) bond length is 1.40 Å. The B(2)-O(3) bond length is 1.35 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 one Li(2), one Li(3), one Ni(1), and one B(1) atom to form OLi2NiB tetrahedra that share corners with four equivalent O(4)Li2NiB tetrahedra and  a cornercorner with one O(3)Li3B trigonal pyramid. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(3), one Ni(1), and one B(2) atom. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), and one B(2) atom to form distorted OLi3B trigonal pyramids that share  a cornercorner with one O(1)Li2NiB tetrahedra,  a cornercorner with one O(4)Li2NiB tetrahedra, and  an edgeedge with one O(3)Li3B trigonal pyramid. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Ni(1), and one B(1) atom to form distorted OLi2NiB tetrahedra that share corners with four equivalent O(1)Li2NiB tetrahedra and  a cornercorner with one O(3)Li3B trigonal pyramid. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one B(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one Ni(1), and one B(2) atom.