LiNiBO3 crystallizes in the triclinic P1 space group. There are nine inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(15), two equivalent O(1), and two equivalent O(3) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ni(3)O4 tetrahedra, corners with two equivalent Ni(7)O4 tetrahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded to one O(5), two equivalent O(2), and two equivalent O(6) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ni(8)O4 tetrahedra and edges with two equivalent Li(2)O5 trigonal bipyramids. In the third Li site, Li(3) is bonded to one O(4), two equivalent O(7), and two equivalent O(9) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ni(6)O4 tetrahedra and edges with two equivalent Li(3)O5 trigonal bipyramids. In the fourth Li site, Li(4) is bonded to one O(27), two equivalent O(10), and two equivalent O(8) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ni(3)O4 tetrahedra, corners with two equivalent Ni(9)O4 tetrahedra, and edges with two equivalent Li(4)O5 trigonal bipyramids. In the fifth Li site, Li(5) is bonded to one O(16), two equivalent O(11), and two equivalent O(14) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ni(5)O4 tetrahedra and edges with two equivalent Li(5)O5 trigonal bipyramids. In the sixth Li site, Li(6) is bonded to one O(18), two equivalent O(13), and two equivalent O(21) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ni(3)O4 tetrahedra, corners with two equivalent Ni(5)O4 tetrahedra, corners with two equivalent Ni(6)O4 tetrahedra, and edges with two equivalent Li(6)O5 trigonal bipyramids. In the seventh Li site, Li(7) is bonded to one O(20), two equivalent O(12), and two equivalent O(19) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ni(7)O4 tetrahedra, corners with two equivalent Ni(9)O4 tetrahedra, and edges with two equivalent Li(7)O5 trigonal bipyramids. In the eighth Li site, Li(8) is bonded to one O(17), two equivalent O(23), and two equivalent O(24) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ni(5)O4 tetrahedra, corners with two equivalent Ni(7)O4 tetrahedra, corners with two equivalent Ni(8)O4 tetrahedra, and edges with two equivalent Li(8)O5 trigonal bipyramids. In the ninth Li site, Li(9) is bonded to one O(26), two equivalent O(22), and two equivalent O(25) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ni(6)O4 tetrahedra, corners with two equivalent Ni(8)O4 tetrahedra, corners with two equivalent Ni(9)O4 tetrahedra, and edges with two equivalent Li(9)O5 trigonal bipyramids. There are nine inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one O(7), and two equivalent O(4) atoms. In the second Ni site, Ni(2) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(6), and two equivalent O(5) atoms. In the third Ni site, Ni(3) is bonded to one O(13), one O(8), and two equivalent O(15) atoms to form distorted NiO4 tetrahedra that share corners with two equivalent Ni(3)O4 tetrahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, corners with two equivalent Li(4)O5 trigonal bipyramids, and corners with two equivalent Li(6)O5 trigonal bipyramids. In the fourth Ni site, Ni(4) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(12), and two equivalent O(16) atoms. In the fifth Ni site, Ni(5) is bonded to one O(14), one O(21), and two equivalent O(17) atoms to form NiO4 tetrahedra that share corners with two equivalent Ni(5)O4 tetrahedra, corners with two equivalent Li(5)O5 trigonal bipyramids, corners with two equivalent Li(6)O5 trigonal bipyramids, and corners with two equivalent Li(8)O5 trigonal bipyramids. In the sixth Ni site, Ni(6) is bonded to one O(22), one O(9), and two equivalent O(18) atoms to form NiO4 tetrahedra that share corners with two equivalent Ni(6)O4 tetrahedra, corners with two equivalent Li(3)O5 trigonal bipyramids, corners with two equivalent Li(6)O5 trigonal bipyramids, and corners with two equivalent Li(9)O5 trigonal bipyramids. In the seventh Ni site, Ni(7) is bonded to one O(1), one O(24), and two equivalent O(20) atoms to form distorted NiO4 tetrahedra that share corners with two equivalent Ni(7)O4 tetrahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, corners with two equivalent Li(7)O5 trigonal bipyramids, and corners with two equivalent Li(8)O5 trigonal bipyramids. In the eighth Ni site, Ni(8) is bonded to one O(2), one O(23), and two equivalent O(26) atoms to form NiO4 tetrahedra that share corners with two equivalent Ni(8)O4 tetrahedra, corners with two equivalent Li(2)O5 trigonal bipyramids, corners with two equivalent Li(8)O5 trigonal bipyramids, and corners with two equivalent Li(9)O5 trigonal bipyramids. In the ninth Ni site, Ni(9) is bonded to one O(19), one O(25), and two equivalent O(27) atoms to form distorted NiO4 tetrahedra that share corners with two equivalent Ni(9)O4 tetrahedra, corners with two equivalent Li(4)O5 trigonal bipyramids, corners with two equivalent Li(7)O5 trigonal bipyramids, and corners with two equivalent Li(9)O5 trigonal bipyramids. There are nine inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(24), and one O(3) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(11), one O(6), and one O(7) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(10), one O(13), and one O(14) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(12), one O(25), and one O(9) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(15), one O(18), and one O(4) atom. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(16), one O(17), and one O(20) atom. In the seventh B site, B(7) is bonded in a trigonal planar geometry to one O(21), one O(22), and one O(23) atom. In the eighth B site, B(8) is bonded in a trigonal planar geometry to one O(1), one O(19), and one O(8) atom. In the ninth B site, B(9) is bonded in a trigonal planar geometry to one O(26), one O(27), and one O(5) atom. There are twenty-seven inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Ni(7), and one B(8) atom. In the second O site, O(2) is bonded to two equivalent Li(2), one Ni(8), and one B(1) atom to form distorted OLi2NiB tetrahedra that share  a cornercorner with one O(24)Li2NiB tetrahedra, corners with two equivalent O(2)Li2NiB tetrahedra, corners with two equivalent O(26)LiNi2B tetrahedra,  a cornercorner with one O(3)Li2NiB trigonal pyramid, and corners with two equivalent O(5)LiNi2B trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Li(1), one Ni(1), and one B(1) atom to form distorted OLi2NiB trigonal pyramids that share  a cornercorner with one O(2)Li2NiB tetrahedra,  a cornercorner with one O(24)Li2NiB tetrahedra, corners with two equivalent O(15)LiNi2B tetrahedra, corners with two equivalent O(3)Li2NiB trigonal pyramids, and corners with two equivalent O(4)LiNi2B trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Ni(1), and one B(5) atom to form distorted OLiNi2B trigonal pyramids that share  a cornercorner with one O(15)LiNi2B tetrahedra,  a cornercorner with one O(18)LiNi2B tetrahedra, corners with two equivalent O(9)Li2NiB tetrahedra, corners with two equivalent O(3)Li2NiB trigonal pyramids, and corners with two equivalent O(4)LiNi2B trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Ni(2), and one B(9) atom to form distorted OLiNi2B trigonal pyramids that share  a cornercorner with one O(26)LiNi2B tetrahedra,  a cornercorner with one O(27)LiNi2B tetrahedra, corners with two equivalent O(2)Li2NiB tetrahedra, corners with two equivalent O(10)Li2NiB trigonal pyramids, and corners with two equivalent O(5)LiNi2B trigonal pyramids. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Li(2), one Ni(2), and one B(2) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(3), one Ni(1), and one B(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to two equivalent Li(4), one Ni(3), and one B(8) atom. In the ninth O site, O(9) is bonded to two equivalent Li(3), one Ni(6), and one B(4) atom to form distorted OLi2NiB tetrahedra that share corners with two equivalent O(9)Li2NiB tetrahedra, corners with two equivalent O(18)LiNi2B tetrahedra,  a cornercorner with one O(12)Li2NiB trigonal pyramid,  a cornercorner with one O(25)Li2NiB trigonal pyramid, and corners with two equivalent O(4)LiNi2B trigonal pyramids. In the tenth O site, O(10) is bonded to two equivalent Li(4), one Ni(2), and one B(3) atom to form distorted OLi2NiB trigonal pyramids that share  a cornercorner with one O(13)Li2NiB tetrahedra,  a cornercorner with one O(14)Li2NiB tetrahedra, corners with two equivalent O(27)LiNi2B tetrahedra, corners with two equivalent O(10)Li2NiB trigonal pyramids, and corners with two equivalent O(5)LiNi2B trigonal pyramids. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(5), one Ni(4), and one B(2) atom. In the twelfth O site, O(12) is bonded to two equivalent Li(7), one Ni(4), and one B(4) atom to form distorted OLi2NiB trigonal pyramids that share  a cornercorner with one O(9)Li2NiB tetrahedra, corners with two equivalent O(20)LiNi2B tetrahedra,  a cornercorner with one O(25)Li2NiB trigonal pyramid, corners with two equivalent O(12)Li2NiB trigonal pyramids, and corners with two equivalent O(16)LiNi2B trigonal pyramids. In the thirteenth O site, O(13) is bonded to two equivalent Li(6), one Ni(3), and one B(3) atom to form distorted OLi2NiB tetrahedra that share  a cornercorner with one O(14)Li2NiB tetrahedra, corners with two equivalent O(13)Li2NiB tetrahedra, corners with two equivalent O(15)LiNi2B tetrahedra, corners with two equivalent O(18)LiNi2B tetrahedra, and  a cornercorner with one O(10)Li2NiB trigonal pyramid. In the fourteenth O site, O(14) is bonded to two equivalent Li(5), one Ni(5), and one B(3) atom to form distorted OLi2NiB tetrahedra that share  a cornercorner with one O(13)Li2NiB tetrahedra, corners with two equivalent O(14)Li2NiB tetrahedra, corners with two equivalent O(17)LiNi2B tetrahedra,  a cornercorner with one O(10)Li2NiB trigonal pyramid, and corners with two equivalent O(16)LiNi2B trigonal pyramids. In the fifteenth O site, O(15) is bonded to one Li(1), two equivalent Ni(3), and one B(5) atom to form distorted OLiNi2B tetrahedra that share  a cornercorner with one O(18)LiNi2B tetrahedra, corners with two equivalent O(13)Li2NiB tetrahedra, corners with two equivalent O(15)LiNi2B tetrahedra,  a cornercorner with one O(4)LiNi2B trigonal pyramid, and corners with two equivalent O(3)Li2NiB trigonal pyramids. In the sixteenth O site, O(16) is bonded to one Li(5), two equivalent Ni(4), and one B(6) atom to form distorted OLiNi2B trigonal pyramids that share  a cornercorner with one O(17)LiNi2B tetrahedra,  a cornercorner with one O(20)LiNi2B tetrahedra, corners with two equivalent O(14)Li2NiB tetrahedra, corners with two equivalent O(12)Li2NiB trigonal pyramids, and corners with two equivalent O(16)LiNi2B trigonal pyramids. In the seventeenth O site, O(17) is bonded to one Li(8), two equivalent Ni(5), and one B(6) atom to form distorted OLiNi2B tetrahedra that share  a cornercorner with one O(20)LiNi2B tetrahedra, corners with two equivalent O(14)Li2NiB tetrahedra, corners with two equivalent O(24)Li2NiB tetrahedra, corners with two equivalent O(17)LiNi2B tetrahedra, and  a cornercorner with one O(16)LiNi2B trigonal pyramid. In the eighteenth O site, O(18) is bonded to one Li(6), two equivalent Ni(6), and one B(5) atom to form distorted OLiNi2B tetrahedra that share  a cornercorner with one O(15)LiNi2B tetrahedra, corners with two equivalent O(13)Li2NiB tetrahedra, corners with two equivalent O(9)Li2NiB tetrahedra, corners with two equivalent O(18)LiNi2B tetrahedra, and  a cornercorner with one O(4)LiNi2B trigonal pyramid. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to two equivalent Li(7), one Ni(9), and one B(8) atom. In the twentieth O site, O(20) is bonded to one Li(7), two equivalent Ni(7), and one B(6) atom to form distorted OLiNi2B tetrahedra that share  a cornercorner with one O(17)LiNi2B tetrahedra, corners with two equivalent O(24)Li2NiB tetrahedra, corners with two equivalent O(20)LiNi2B tetrahedra,  a cornercorner with one O(16)LiNi2B trigonal pyramid, and corners with two equivalent O(12)Li2NiB trigonal pyramids. In the twenty-first O site, O(21) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(6), one Ni(5), and one B(7) atom. In the twenty-second O site, O(22) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(9), one Ni(6), and one B(7) atom. In the twenty-third O site, O(23) is bonded in a 4-coordinate geometry to two equivalent Li(8), one Ni(8), and one B(7) atom. In the twenty-fourth O site, O(24) is bonded to two equivalent Li(8), one Ni(7), and one B(1) atom to form distorted OLi2NiB tetrahedra that share  a cornercorner with one O(2)Li2NiB tetrahedra, corners with two equivalent O(24)Li2NiB tetrahedra, corners with two equivalent O(17)LiNi2B tetrahedra, corners with two equivalent O(20)LiNi2B tetrahedra, and  a cornercorner with one O(3)Li2NiB trigonal pyramid. In the twenty-fifth O site, O(25) is bonded to two equivalent Li(9), one Ni(9), and one B(4) atom to form distorted OLi2NiB trigonal pyramids that share  a cornercorner with one O(9)Li2NiB tetrahedra, corners with two equivalent O(26)LiNi2B tetrahedra, corners with two equivalent O(27)LiNi2B tetrahedra,  a cornercorner with one O(12)Li2NiB trigonal pyramid, and corners with two equivalent O(25)Li2NiB trigonal pyramids. In the twenty-sixth O site, O(26) is bonded to one Li(9), two equivalent Ni(8), and one B(9) atom to form distorted OLiNi2B tetrahedra that share  a cornercorner with one O(27)LiNi2B tetrahedra, corners with two equivalent O(2)Li2NiB tetrahedra, corners with two equivalent O(26)LiNi2B tetrahedra,  a cornercorner with one O(5)LiNi2B trigonal pyramid, and corners with two equivalent O(25)Li2NiB trigonal pyramids. In the twenty-seventh O site, O(27) is bonded to one Li(4), two equivalent Ni(9), and one B(9) atom to form distorted OLiNi2B tetrahedra that share  a cornercorner with one O(26)LiNi2B tetrahedra, corners with two equivalent O(27)LiNi2B tetrahedra,  a cornercorner with one O(5)LiNi2B trigonal pyramid, corners with two equivalent O(10)Li2NiB trigonal pyramids, and corners with two equivalent O(25)Li2NiB trigonal pyramids.
LiNiBO3 crystallizes in the triclinic P1 space group. There are nine inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(15), two equivalent O(1), and two equivalent O(3) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ni(3)O4 tetrahedra, corners with two equivalent Ni(7)O4 tetrahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. The Li(1)-O(15) bond length is 2.06 Å. There is one shorter (2.09 Å) and one longer (2.12 Å) Li(1)-O(1) bond length. There is one shorter (2.02 Å) and one longer (2.43 Å) Li(1)-O(3) bond length. In the second Li site, Li(2) is bonded to one O(5), two equivalent O(2), and two equivalent O(6) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ni(8)O4 tetrahedra and edges with two equivalent Li(2)O5 trigonal bipyramids. The Li(2)-O(5) bond length is 2.05 Å. There is one shorter (2.11 Å) and one longer (2.12 Å) Li(2)-O(2) bond length. There is one shorter (2.09 Å) and one longer (2.11 Å) Li(2)-O(6) bond length. In the third Li site, Li(3) is bonded to one O(4), two equivalent O(7), and two equivalent O(9) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ni(6)O4 tetrahedra and edges with two equivalent Li(3)O5 trigonal bipyramids. The Li(3)-O(4) bond length is 2.05 Å. There is one shorter (2.08 Å) and one longer (2.12 Å) Li(3)-O(7) bond length. There is one shorter (2.08 Å) and one longer (2.16 Å) Li(3)-O(9) bond length. In the fourth Li site, Li(4) is bonded to one O(27), two equivalent O(10), and two equivalent O(8) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ni(3)O4 tetrahedra, corners with two equivalent Ni(9)O4 tetrahedra, and edges with two equivalent Li(4)O5 trigonal bipyramids. The Li(4)-O(27) bond length is 2.07 Å. There is one shorter (2.07 Å) and one longer (2.32 Å) Li(4)-O(10) bond length. There is one shorter (2.08 Å) and one longer (2.19 Å) Li(4)-O(8) bond length. In the fifth Li site, Li(5) is bonded to one O(16), two equivalent O(11), and two equivalent O(14) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ni(5)O4 tetrahedra and edges with two equivalent Li(5)O5 trigonal bipyramids. The Li(5)-O(16) bond length is 2.04 Å. There is one shorter (2.08 Å) and one longer (2.13 Å) Li(5)-O(11) bond length. There is one shorter (2.11 Å) and one longer (2.13 Å) Li(5)-O(14) bond length. In the sixth Li site, Li(6) is bonded to one O(18), two equivalent O(13), and two equivalent O(21) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ni(3)O4 tetrahedra, corners with two equivalent Ni(5)O4 tetrahedra, corners with two equivalent Ni(6)O4 tetrahedra, and edges with two equivalent Li(6)O5 trigonal bipyramids. The Li(6)-O(18) bond length is 2.06 Å. There is one shorter (2.06 Å) and one longer (2.20 Å) Li(6)-O(13) bond length. There is one shorter (2.05 Å) and one longer (2.25 Å) Li(6)-O(21) bond length. In the seventh Li site, Li(7) is bonded to one O(20), two equivalent O(12), and two equivalent O(19) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ni(7)O4 tetrahedra, corners with two equivalent Ni(9)O4 tetrahedra, and edges with two equivalent Li(7)O5 trigonal bipyramids. The Li(7)-O(20) bond length is 2.07 Å. There is one shorter (2.03 Å) and one longer (2.40 Å) Li(7)-O(12) bond length. There is one shorter (2.08 Å) and one longer (2.16 Å) Li(7)-O(19) bond length. In the eighth Li site, Li(8) is bonded to one O(17), two equivalent O(23), and two equivalent O(24) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ni(5)O4 tetrahedra, corners with two equivalent Ni(7)O4 tetrahedra, corners with two equivalent Ni(8)O4 tetrahedra, and edges with two equivalent Li(8)O5 trigonal bipyramids. The Li(8)-O(17) bond length is 2.07 Å. There is one shorter (2.09 Å) and one longer (2.19 Å) Li(8)-O(23) bond length. There is one shorter (2.09 Å) and one longer (2.17 Å) Li(8)-O(24) bond length. In the ninth Li site, Li(9) is bonded to one O(26), two equivalent O(22), and two equivalent O(25) atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Ni(6)O4 tetrahedra, corners with two equivalent Ni(8)O4 tetrahedra, corners with two equivalent Ni(9)O4 tetrahedra, and edges with two equivalent Li(9)O5 trigonal bipyramids. The Li(9)-O(26) bond length is 2.06 Å. There is one shorter (2.03 Å) and one longer (2.26 Å) Li(9)-O(22) bond length. There is one shorter (2.05 Å) and one longer (2.22 Å) Li(9)-O(25) bond length. There are nine inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one O(7), and two equivalent O(4) atoms. The Ni(1)-O(3) bond length is 1.93 Å. The Ni(1)-O(7) bond length is 2.01 Å. There is one shorter (2.02 Å) and one longer (2.03 Å) Ni(1)-O(4) bond length. In the second Ni site, Ni(2) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(6), and two equivalent O(5) atoms. The Ni(2)-O(10) bond length is 1.93 Å. The Ni(2)-O(6) bond length is 2.00 Å. There is one shorter (2.02 Å) and one longer (2.04 Å) Ni(2)-O(5) bond length. In the third Ni site, Ni(3) is bonded to one O(13), one O(8), and two equivalent O(15) atoms to form distorted NiO4 tetrahedra that share corners with two equivalent Ni(3)O4 tetrahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, corners with two equivalent Li(4)O5 trigonal bipyramids, and corners with two equivalent Li(6)O5 trigonal bipyramids. The Ni(3)-O(13) bond length is 1.95 Å. The Ni(3)-O(8) bond length is 1.99 Å. There is one shorter (2.01 Å) and one longer (2.03 Å) Ni(3)-O(15) bond length. In the fourth Ni site, Ni(4) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(12), and two equivalent O(16) atoms. The Ni(4)-O(11) bond length is 2.00 Å. The Ni(4)-O(12) bond length is 1.93 Å. There is one shorter (2.02 Å) and one longer (2.04 Å) Ni(4)-O(16) bond length. In the fifth Ni site, Ni(5) is bonded to one O(14), one O(21), and two equivalent O(17) atoms to form NiO4 tetrahedra that share corners with two equivalent Ni(5)O4 tetrahedra, corners with two equivalent Li(5)O5 trigonal bipyramids, corners with two equivalent Li(6)O5 trigonal bipyramids, and corners with two equivalent Li(8)O5 trigonal bipyramids. The Ni(5)-O(14) bond length is 1.97 Å. The Ni(5)-O(21) bond length is 1.97 Å. There is one shorter (2.02 Å) and one longer (2.04 Å) Ni(5)-O(17) bond length. In the sixth Ni site, Ni(6) is bonded to one O(22), one O(9), and two equivalent O(18) atoms to form NiO4 tetrahedra that share corners with two equivalent Ni(6)O4 tetrahedra, corners with two equivalent Li(3)O5 trigonal bipyramids, corners with two equivalent Li(6)O5 trigonal bipyramids, and corners with two equivalent Li(9)O5 trigonal bipyramids. The Ni(6)-O(22) bond length is 1.96 Å. The Ni(6)-O(9) bond length is 1.96 Å. Both Ni(6)-O(18) bond lengths are 2.03 Å. In the seventh Ni site, Ni(7) is bonded to one O(1), one O(24), and two equivalent O(20) atoms to form distorted NiO4 tetrahedra that share corners with two equivalent Ni(7)O4 tetrahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, corners with two equivalent Li(7)O5 trigonal bipyramids, and corners with two equivalent Li(8)O5 trigonal bipyramids. The Ni(7)-O(1) bond length is 1.99 Å. The Ni(7)-O(24) bond length is 1.95 Å. Both Ni(7)-O(20) bond lengths are 2.02 Å. In the eighth Ni site, Ni(8) is bonded to one O(2), one O(23), and two equivalent O(26) atoms to form NiO4 tetrahedra that share corners with two equivalent Ni(8)O4 tetrahedra, corners with two equivalent Li(2)O5 trigonal bipyramids, corners with two equivalent Li(8)O5 trigonal bipyramids, and corners with two equivalent Li(9)O5 trigonal bipyramids. The Ni(8)-O(2) bond length is 1.96 Å. The Ni(8)-O(23) bond length is 1.96 Å. There is one shorter (2.02 Å) and one longer (2.05 Å) Ni(8)-O(26) bond length. In the ninth Ni site, Ni(9) is bonded to one O(19), one O(25), and two equivalent O(27) atoms to form distorted NiO4 tetrahedra that share corners with two equivalent Ni(9)O4 tetrahedra, corners with two equivalent Li(4)O5 trigonal bipyramids, corners with two equivalent Li(7)O5 trigonal bipyramids, and corners with two equivalent Li(9)O5 trigonal bipyramids. The Ni(9)-O(19) bond length is 1.99 Å. The Ni(9)-O(25) bond length is 1.95 Å. There is one shorter (2.01 Å) and one longer (2.03 Å) Ni(9)-O(27) bond length. There are nine inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(24), and one O(3) atom. The B(1)-O(2) bond length is 1.39 Å. The B(1)-O(24) bond length is 1.39 Å. The B(1)-O(3) bond length is 1.39 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(11), one O(6), and one O(7) atom. The B(2)-O(11) bond length is 1.38 Å. The B(2)-O(6) bond length is 1.38 Å. The B(2)-O(7) bond length is 1.38 Å. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(10), one O(13), and one O(14) atom. The B(3)-O(10) bond length is 1.40 Å. The B(3)-O(13) bond length is 1.39 Å. The B(3)-O(14) bond length is 1.39 Å. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(12), one O(25), and one O(9) atom. The B(4)-O(12) bond length is 1.40 Å. The B(4)-O(25) bond length is 1.39 Å. The B(4)-O(9) bond length is 1.39 Å. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(15), one O(18), and one O(4) atom. The B(5)-O(15) bond length is 1.38 Å. The B(5)-O(18) bond length is 1.38 Å. The B(5)-O(4) bond length is 1.38 Å. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(16), one O(17), and one O(20) atom. The B(6)-O(16) bond length is 1.38 Å. The B(6)-O(17) bond length is 1.38 Å. The B(6)-O(20) bond length is 1.38 Å. In the seventh B site, B(7) is bonded in a trigonal planar geometry to one O(21), one O(22), and one O(23) atom. The B(7)-O(21) bond length is 1.39 Å. The B(7)-O(22) bond length is 1.38 Å. The B(7)-O(23) bond length is 1.39 Å. In the eighth B site, B(8) is bonded in a trigonal planar geometry to one O(1), one O(19), and one O(8) atom. The B(8)-O(1) bond length is 1.39 Å. The B(8)-O(19) bond length is 1.39 Å. The B(8)-O(8) bond length is 1.39 Å. In the ninth B site, B(9) is bonded in a trigonal planar geometry to one O(26), one O(27), and one O(5) atom. The B(9)-O(26) bond length is 1.38 Å. The B(9)-O(27) bond length is 1.38 Å. The B(9)-O(5) bond length is 1.38 Å. There are twenty-seven inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Ni(7), and one B(8) atom. In the second O site, O(2) is bonded to two equivalent Li(2), one Ni(8), and one B(1) atom to form distorted OLi2NiB tetrahedra that share  a cornercorner with one O(24)Li2NiB tetrahedra, corners with two equivalent O(2)Li2NiB tetrahedra, corners with two equivalent O(26)LiNi2B tetrahedra,  a cornercorner with one O(3)Li2NiB trigonal pyramid, and corners with two equivalent O(5)LiNi2B trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Li(1), one Ni(1), and one B(1) atom to form distorted OLi2NiB trigonal pyramids that share  a cornercorner with one O(2)Li2NiB tetrahedra,  a cornercorner with one O(24)Li2NiB tetrahedra, corners with two equivalent O(15)LiNi2B tetrahedra, corners with two equivalent O(3)Li2NiB trigonal pyramids, and corners with two equivalent O(4)LiNi2B trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Ni(1), and one B(5) atom to form distorted OLiNi2B trigonal pyramids that share  a cornercorner with one O(15)LiNi2B tetrahedra,  a cornercorner with one O(18)LiNi2B tetrahedra, corners with two equivalent O(9)Li2NiB tetrahedra, corners with two equivalent O(3)Li2NiB trigonal pyramids, and corners with two equivalent O(4)LiNi2B trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Ni(2), and one B(9) atom to form distorted OLiNi2B trigonal pyramids that share  a cornercorner with one O(26)LiNi2B tetrahedra,  a cornercorner with one O(27)LiNi2B tetrahedra, corners with two equivalent O(2)Li2NiB tetrahedra, corners with two equivalent O(10)Li2NiB trigonal pyramids, and corners with two equivalent O(5)LiNi2B trigonal pyramids. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Li(2), one Ni(2), and one B(2) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(3), one Ni(1), and one B(2) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to two equivalent Li(4), one Ni(3), and one B(8) atom. In the ninth O site, O(9) is bonded to two equivalent Li(3), one Ni(6), and one B(4) atom to form distorted OLi2NiB tetrahedra that share corners with two equivalent O(9)Li2NiB tetrahedra, corners with two equivalent O(18)LiNi2B tetrahedra,  a cornercorner with one O(12)Li2NiB trigonal pyramid,  a cornercorner with one O(25)Li2NiB trigonal pyramid, and corners with two equivalent O(4)LiNi2B trigonal pyramids. In the tenth O site, O(10) is bonded to two equivalent Li(4), one Ni(2), and one B(3) atom to form distorted OLi2NiB trigonal pyramids that share  a cornercorner with one O(13)Li2NiB tetrahedra,  a cornercorner with one O(14)Li2NiB tetrahedra, corners with two equivalent O(27)LiNi2B tetrahedra, corners with two equivalent O(10)Li2NiB trigonal pyramids, and corners with two equivalent O(5)LiNi2B trigonal pyramids. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(5), one Ni(4), and one B(2) atom. In the twelfth O site, O(12) is bonded to two equivalent Li(7), one Ni(4), and one B(4) atom to form distorted OLi2NiB trigonal pyramids that share  a cornercorner with one O(9)Li2NiB tetrahedra, corners with two equivalent O(20)LiNi2B tetrahedra,  a cornercorner with one O(25)Li2NiB trigonal pyramid, corners with two equivalent O(12)Li2NiB trigonal pyramids, and corners with two equivalent O(16)LiNi2B trigonal pyramids. In the thirteenth O site, O(13) is bonded to two equivalent Li(6), one Ni(3), and one B(3) atom to form distorted OLi2NiB tetrahedra that share  a cornercorner with one O(14)Li2NiB tetrahedra, corners with two equivalent O(13)Li2NiB tetrahedra, corners with two equivalent O(15)LiNi2B tetrahedra, corners with two equivalent O(18)LiNi2B tetrahedra, and  a cornercorner with one O(10)Li2NiB trigonal pyramid. In the fourteenth O site, O(14) is bonded to two equivalent Li(5), one Ni(5), and one B(3) atom to form distorted OLi2NiB tetrahedra that share  a cornercorner with one O(13)Li2NiB tetrahedra, corners with two equivalent O(14)Li2NiB tetrahedra, corners with two equivalent O(17)LiNi2B tetrahedra,  a cornercorner with one O(10)Li2NiB trigonal pyramid, and corners with two equivalent O(16)LiNi2B trigonal pyramids. In the fifteenth O site, O(15) is bonded to one Li(1), two equivalent Ni(3), and one B(5) atom to form distorted OLiNi2B tetrahedra that share  a cornercorner with one O(18)LiNi2B tetrahedra, corners with two equivalent O(13)Li2NiB tetrahedra, corners with two equivalent O(15)LiNi2B tetrahedra,  a cornercorner with one O(4)LiNi2B trigonal pyramid, and corners with two equivalent O(3)Li2NiB trigonal pyramids. In the sixteenth O site, O(16) is bonded to one Li(5), two equivalent Ni(4), and one B(6) atom to form distorted OLiNi2B trigonal pyramids that share  a cornercorner with one O(17)LiNi2B tetrahedra,  a cornercorner with one O(20)LiNi2B tetrahedra, corners with two equivalent O(14)Li2NiB tetrahedra, corners with two equivalent O(12)Li2NiB trigonal pyramids, and corners with two equivalent O(16)LiNi2B trigonal pyramids. In the seventeenth O site, O(17) is bonded to one Li(8), two equivalent Ni(5), and one B(6) atom to form distorted OLiNi2B tetrahedra that share  a cornercorner with one O(20)LiNi2B tetrahedra, corners with two equivalent O(14)Li2NiB tetrahedra, corners with two equivalent O(24)Li2NiB tetrahedra, corners with two equivalent O(17)LiNi2B tetrahedra, and  a cornercorner with one O(16)LiNi2B trigonal pyramid. In the eighteenth O site, O(18) is bonded to one Li(6), two equivalent Ni(6), and one B(5) atom to form distorted OLiNi2B tetrahedra that share  a cornercorner with one O(15)LiNi2B tetrahedra, corners with two equivalent O(13)Li2NiB tetrahedra, corners with two equivalent O(9)Li2NiB tetrahedra, corners with two equivalent O(18)LiNi2B tetrahedra, and  a cornercorner with one O(4)LiNi2B trigonal pyramid. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to two equivalent Li(7), one Ni(9), and one B(8) atom. In the twentieth O site, O(20) is bonded to one Li(7), two equivalent Ni(7), and one B(6) atom to form distorted OLiNi2B tetrahedra that share  a cornercorner with one O(17)LiNi2B tetrahedra, corners with two equivalent O(24)Li2NiB tetrahedra, corners with two equivalent O(20)LiNi2B tetrahedra,  a cornercorner with one O(16)LiNi2B trigonal pyramid, and corners with two equivalent O(12)Li2NiB trigonal pyramids. In the twenty-first O site, O(21) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(6), one Ni(5), and one B(7) atom. In the twenty-second O site, O(22) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(9), one Ni(6), and one B(7) atom. In the twenty-third O site, O(23) is bonded in a 4-coordinate geometry to two equivalent Li(8), one Ni(8), and one B(7) atom. In the twenty-fourth O site, O(24) is bonded to two equivalent Li(8), one Ni(7), and one B(1) atom to form distorted OLi2NiB tetrahedra that share  a cornercorner with one O(2)Li2NiB tetrahedra, corners with two equivalent O(24)Li2NiB tetrahedra, corners with two equivalent O(17)LiNi2B tetrahedra, corners with two equivalent O(20)LiNi2B tetrahedra, and  a cornercorner with one O(3)Li2NiB trigonal pyramid. In the twenty-fifth O site, O(25) is bonded to two equivalent Li(9), one Ni(9), and one B(4) atom to form distorted OLi2NiB trigonal pyramids that share  a cornercorner with one O(9)Li2NiB tetrahedra, corners with two equivalent O(26)LiNi2B tetrahedra, corners with two equivalent O(27)LiNi2B tetrahedra,  a cornercorner with one O(12)Li2NiB trigonal pyramid, and corners with two equivalent O(25)Li2NiB trigonal pyramids. In the twenty-sixth O site, O(26) is bonded to one Li(9), two equivalent Ni(8), and one B(9) atom to form distorted OLiNi2B tetrahedra that share  a cornercorner with one O(27)LiNi2B tetrahedra, corners with two equivalent O(2)Li2NiB tetrahedra, corners with two equivalent O(26)LiNi2B tetrahedra,  a cornercorner with one O(5)LiNi2B trigonal pyramid, and corners with two equivalent O(25)Li2NiB trigonal pyramids. In the twenty-seventh O site, O(27) is bonded to one Li(4), two equivalent Ni(9), and one B(9) atom to form distorted OLiNi2B tetrahedra that share  a cornercorner with one O(26)LiNi2B tetrahedra, corners with two equivalent O(27)LiNi2B tetrahedra,  a cornercorner with one O(5)LiNi2B trigonal pyramid, corners with two equivalent O(10)Li2NiB trigonal pyramids, and corners with two equivalent O(25)Li2NiB trigonal pyramids.