Li4Ti3(NiO4)3 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(2), one O(3), one O(6), one O(7), and one O(9) atom to form distorted LiO6 octahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent Li(2)O5 trigonal bipyramids, corners with two equivalent Li(4)O5 trigonal bipyramids,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second Li site, Li(2) is bonded to one O(10), one O(11), one O(4), one O(6), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(4)O5 trigonal bipyramids,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-92°. In the third Li site, Li(3) is bonded to one O(1), one O(12), one O(3), one O(6), one O(8), and one O(9) atom to form distorted LiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the fourth Li site, Li(4) is bonded to one O(10), one O(11), one O(2), one O(3), and one O(5) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O5 trigonal bipyramids,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-91°. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra,  an edgeedge with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Li(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 3-18°. In the second Ti site, Ti(2) is bonded to one O(10), one O(3), one O(4), one O(5), one O(8), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra,  a cornercorner with one Li(4)O5 trigonal bipyramid,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra,  an edgeedge with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Li(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 3-19°. In the third Ti site, Ti(3) is bonded to one O(1), one O(12), one O(2), one O(7), one O(8), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-19°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra,  an edgeedge with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Li(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 12-16°. In the second Ni site, Ni(2) is bonded to one O(10), one O(11), one O(12), one O(5), one O(6), and one O(7) atom to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  a cornercorner with one Li(4)O5 trigonal bipyramid,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra,  an edgeedge with one Li(4)O5 trigonal bipyramid, and edges with two equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 3-19°. In the third Ni site, Ni(3) is bonded to one O(10), one O(11), one O(2), one O(3), one O(4), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra,  an edgeedge with one Li(2)O5 trigonal bipyramid, and edges with two equivalent Li(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 3-19°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one Ti(1), one Ti(3), and one Ni(1) atom to form distorted OLiTi2Ni trigonal pyramids that share  a cornercorner with one O(6)Li3TiNi2 octahedra,  a cornercorner with one O(12)Li2Ti2Ni square pyramid, corners with two equivalent O(9)Li2Ti2Ni square pyramids, corners with two equivalent O(7)Li2TiNi2 square pyramids,  a cornercorner with one O(11)Li2TiNi2 trigonal bipyramid,  a cornercorner with one O(8)LiTi2Ni trigonal pyramid,  an edgeedge with one O(3)Li3TiNi2 octahedra,  an edgeedge with one O(6)Li3TiNi2 octahedra,  an edgeedge with one O(12)Li2Ti2Ni square pyramid,  an edgeedge with one O(2)Li2TiNi2 square pyramid, and  an edgeedge with one O(8)LiTi2Ni trigonal pyramid. The corner-sharing octahedral tilt angles are 81°. In the second O site, O(2) is bonded to one Li(1), one Li(4), one Ti(3), one Ni(1), and one Ni(3) atom to form OLi2TiNi2 square pyramids that share corners with two equivalent O(6)Li3TiNi2 octahedra,  a cornercorner with one O(9)Li2Ti2Ni square pyramid,  a cornercorner with one O(7)Li2TiNi2 square pyramid, corners with two equivalent O(10)Li2TiNi2 trigonal bipyramids, corners with two equivalent O(8)LiTi2Ni trigonal pyramids, edges with two equivalent O(3)Li3TiNi2 octahedra,  an edgeedge with one O(12)Li2Ti2Ni square pyramid,  an edgeedge with one O(9)Li2Ti2Ni square pyramid,  an edgeedge with one O(7)Li2TiNi2 square pyramid,  an edgeedge with one O(11)Li2TiNi2 trigonal bipyramid, and  an edgeedge with one O(1)LiTi2Ni trigonal pyramid. The corner-sharing octahedral tilt angles range from 12-14°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Li(4), one Ti(2), one Ni(1), and one Ni(3) atom to form OLi3TiNi2 octahedra that share  a cornercorner with one O(6)Li3TiNi2 octahedra, corners with two equivalent O(7)Li2TiNi2 square pyramids,  a cornercorner with one O(10)Li2TiNi2 trigonal bipyramid, corners with two equivalent O(11)Li2TiNi2 trigonal bipyramids,  a cornercorner with one O(8)LiTi2Ni trigonal pyramid,  an edgeedge with one O(6)Li3TiNi2 octahedra,  an edgeedge with one O(12)Li2Ti2Ni square pyramid, edges with two equivalent O(9)Li2Ti2Ni square pyramids, edges with two equivalent O(2)Li2TiNi2 square pyramids,  an edgeedge with one O(10)Li2TiNi2 trigonal bipyramid,  an edgeedge with one O(1)LiTi2Ni trigonal pyramid, and  an edgeedge with one O(8)LiTi2Ni trigonal pyramid. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded in a square co-planar geometry to one Li(2), one Ti(1), one Ti(2), and one Ni(3) atom. In the fifth O site, O(5) is bonded in a square co-planar geometry to one Li(4), one Ti(1), one Ti(2), and one Ni(2) atom. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), one Ti(1), one Ni(1), and one Ni(2) atom to form OLi3TiNi2 octahedra that share  a cornercorner with one O(3)Li3TiNi2 octahedra, corners with two equivalent O(2)Li2TiNi2 square pyramids,  a cornercorner with one O(11)Li2TiNi2 trigonal bipyramid, corners with two equivalent O(10)Li2TiNi2 trigonal bipyramids,  a cornercorner with one O(1)LiTi2Ni trigonal pyramid,  an edgeedge with one O(3)Li3TiNi2 octahedra,  an edgeedge with one O(9)Li2Ti2Ni square pyramid, edges with two equivalent O(12)Li2Ti2Ni square pyramids, edges with two equivalent O(7)Li2TiNi2 square pyramids,  an edgeedge with one O(11)Li2TiNi2 trigonal bipyramid,  an edgeedge with one O(1)LiTi2Ni trigonal pyramid, and  an edgeedge with one O(8)LiTi2Ni trigonal pyramid. The corner-sharing octahedra are not tilted. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Ti(3), one Ni(1), and one Ni(2) atom to form OLi2TiNi2 square pyramids that share corners with two equivalent O(3)Li3TiNi2 octahedra,  a cornercorner with one O(12)Li2Ti2Ni square pyramid,  a cornercorner with one O(2)Li2TiNi2 square pyramid, corners with two equivalent O(11)Li2TiNi2 trigonal bipyramids, corners with two equivalent O(1)LiTi2Ni trigonal pyramids, edges with two equivalent O(6)Li3TiNi2 octahedra,  an edgeedge with one O(12)Li2Ti2Ni square pyramid,  an edgeedge with one O(9)Li2Ti2Ni square pyramid,  an edgeedge with one O(2)Li2TiNi2 square pyramid,  an edgeedge with one O(10)Li2TiNi2 trigonal bipyramid, and  an edgeedge with one O(8)LiTi2Ni trigonal pyramid. The corner-sharing octahedral tilt angles range from 14-15°. In the eighth O site, O(8) is bonded to one Li(3), one Ti(2), one Ti(3), and one Ni(1) atom to form distorted OLiTi2Ni trigonal pyramids that share  a cornercorner with one O(3)Li3TiNi2 octahedra,  a cornercorner with one O(9)Li2Ti2Ni square pyramid, corners with two equivalent O(12)Li2Ti2Ni square pyramids, corners with two equivalent O(2)Li2TiNi2 square pyramids,  a cornercorner with one O(10)Li2TiNi2 trigonal bipyramid,  a cornercorner with one O(1)LiTi2Ni trigonal pyramid,  an edgeedge with one O(3)Li3TiNi2 octahedra,  an edgeedge with one O(6)Li3TiNi2 octahedra,  an edgeedge with one O(9)Li2Ti2Ni square pyramid,  an edgeedge with one O(7)Li2TiNi2 square pyramid, and  an edgeedge with one O(1)LiTi2Ni trigonal pyramid. The corner-sharing octahedral tilt angles are 80°. In the ninth O site, O(9) is bonded to one Li(1), one Li(3), one Ti(2), one Ti(3), and one Ni(3) atom to form OLi2Ti2Ni square pyramids that share  a cornercorner with one O(12)Li2Ti2Ni square pyramid,  a cornercorner with one O(2)Li2TiNi2 square pyramid,  a cornercorner with one O(11)Li2TiNi2 trigonal bipyramid,  a cornercorner with one O(8)LiTi2Ni trigonal pyramid, corners with two equivalent O(1)LiTi2Ni trigonal pyramids,  an edgeedge with one O(6)Li3TiNi2 octahedra, edges with two equivalent O(3)Li3TiNi2 octahedra,  an edgeedge with one O(12)Li2Ti2Ni square pyramid,  an edgeedge with one O(2)Li2TiNi2 square pyramid,  an edgeedge with one O(7)Li2TiNi2 square pyramid,  an edgeedge with one O(10)Li2TiNi2 trigonal bipyramid, and  an edgeedge with one O(8)LiTi2Ni trigonal pyramid. In the tenth O site, O(10) is bonded to one Li(2), one Li(4), one Ti(2), one Ni(2), and one Ni(3) atom to form OLi2TiNi2 trigonal bipyramids that share  a cornercorner with one O(3)Li3TiNi2 octahedra, corners with two equivalent O(6)Li3TiNi2 octahedra,  a cornercorner with one O(12)Li2Ti2Ni square pyramid, corners with two equivalent O(2)Li2TiNi2 square pyramids,  a cornercorner with one O(8)LiTi2Ni trigonal pyramid,  an edgeedge with one O(3)Li3TiNi2 octahedra,  an edgeedge with one O(9)Li2Ti2Ni square pyramid,  an edgeedge with one O(7)Li2TiNi2 square pyramid, and edges with two equivalent O(11)Li2TiNi2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 6-15°. In the eleventh O site, O(11) is bonded to one Li(2), one Li(4), one Ti(1), one Ni(2), and one Ni(3) atom to form OLi2TiNi2 trigonal bipyramids that share  a cornercorner with one O(6)Li3TiNi2 octahedra, corners with two equivalent O(3)Li3TiNi2 octahedra,  a cornercorner with one O(9)Li2Ti2Ni square pyramid, corners with two equivalent O(7)Li2TiNi2 square pyramids,  a cornercorner with one O(1)LiTi2Ni trigonal pyramid,  an edgeedge with one O(6)Li3TiNi2 octahedra,  an edgeedge with one O(12)Li2Ti2Ni square pyramid,  an edgeedge with one O(2)Li2TiNi2 square pyramid, and edges with two equivalent O(10)Li2TiNi2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 6-15°. In the twelfth O site, O(12) is bonded to one Li(1), one Li(3), one Ti(1), one Ti(3), and one Ni(2) atom to form OLi2Ti2Ni square pyramids that share  a cornercorner with one O(9)Li2Ti2Ni square pyramid,  a cornercorner with one O(7)Li2TiNi2 square pyramid,  a cornercorner with one O(10)Li2TiNi2 trigonal bipyramid,  a cornercorner with one O(1)LiTi2Ni trigonal pyramid, corners with two equivalent O(8)LiTi2Ni trigonal pyramids,  an edgeedge with one O(3)Li3TiNi2 octahedra, edges with two equivalent O(6)Li3TiNi2 octahedra,  an edgeedge with one O(9)Li2Ti2Ni square pyramid,  an edgeedge with one O(2)Li2TiNi2 square pyramid,  an edgeedge with one O(7)Li2TiNi2 square pyramid,  an edgeedge with one O(11)Li2TiNi2 trigonal bipyramid, and  an edgeedge with one O(1)LiTi2Ni trigonal pyramid.
Li4Ti3(NiO4)3 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(2), one O(3), one O(6), one O(7), and one O(9) atom to form distorted LiO6 octahedra that share  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent Li(2)O5 trigonal bipyramids, corners with two equivalent Li(4)O5 trigonal bipyramids,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. The Li(1)-O(12) bond length is 2.32 Å. The Li(1)-O(2) bond length is 2.00 Å. The Li(1)-O(3) bond length is 2.00 Å. The Li(1)-O(6) bond length is 1.99 Å. The Li(1)-O(7) bond length is 2.00 Å. The Li(1)-O(9) bond length is 2.39 Å. In the second Li site, Li(2) is bonded to one O(10), one O(11), one O(4), one O(6), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(4)O5 trigonal bipyramids,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-92°. The Li(2)-O(10) bond length is 2.00 Å. The Li(2)-O(11) bond length is 1.96 Å. The Li(2)-O(4) bond length is 2.18 Å. The Li(2)-O(6) bond length is 2.00 Å. The Li(2)-O(7) bond length is 1.97 Å. In the third Li site, Li(3) is bonded to one O(1), one O(12), one O(3), one O(6), one O(8), and one O(9) atom to form distorted LiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. The Li(3)-O(1) bond length is 1.93 Å. The Li(3)-O(12) bond length is 1.93 Å. The Li(3)-O(3) bond length is 2.41 Å. The Li(3)-O(6) bond length is 2.41 Å. The Li(3)-O(8) bond length is 1.93 Å. The Li(3)-O(9) bond length is 1.93 Å. In the fourth Li site, Li(4) is bonded to one O(10), one O(11), one O(2), one O(3), and one O(5) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O5 trigonal bipyramids,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-91°. The Li(4)-O(10) bond length is 1.97 Å. The Li(4)-O(11) bond length is 2.00 Å. The Li(4)-O(2) bond length is 1.97 Å. The Li(4)-O(3) bond length is 2.01 Å. The Li(4)-O(5) bond length is 2.17 Å. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(11), one O(12), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra,  an edgeedge with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Li(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 3-18°. The Ti(1)-O(1) bond length is 2.03 Å. The Ti(1)-O(11) bond length is 1.90 Å. The Ti(1)-O(12) bond length is 2.05 Å. The Ti(1)-O(4) bond length is 1.93 Å. The Ti(1)-O(5) bond length is 1.91 Å. The Ti(1)-O(6) bond length is 2.00 Å. In the second Ti site, Ti(2) is bonded to one O(10), one O(3), one O(4), one O(5), one O(8), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra,  a cornercorner with one Li(4)O5 trigonal bipyramid,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra,  an edgeedge with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Li(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 3-19°. The Ti(2)-O(10) bond length is 1.90 Å. The Ti(2)-O(3) bond length is 2.01 Å. The Ti(2)-O(4) bond length is 1.90 Å. The Ti(2)-O(5) bond length is 1.93 Å. The Ti(2)-O(8) bond length is 2.03 Å. The Ti(2)-O(9) bond length is 2.05 Å. In the third Ti site, Ti(3) is bonded to one O(1), one O(12), one O(2), one O(7), one O(8), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-19°. The Ti(3)-O(1) bond length is 2.04 Å. The Ti(3)-O(12) bond length is 1.92 Å. The Ti(3)-O(2) bond length is 1.95 Å. The Ti(3)-O(7) bond length is 1.95 Å. The Ti(3)-O(8) bond length is 2.04 Å. The Ti(3)-O(9) bond length is 1.91 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra,  an edgeedge with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Li(4)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 12-16°. The Ni(1)-O(1) bond length is 1.90 Å. The Ni(1)-O(2) bond length is 1.95 Å. The Ni(1)-O(3) bond length is 1.95 Å. The Ni(1)-O(6) bond length is 1.95 Å. The Ni(1)-O(7) bond length is 1.95 Å. The Ni(1)-O(8) bond length is 1.90 Å. In the second Ni site, Ni(2) is bonded to one O(10), one O(11), one O(12), one O(5), one O(6), and one O(7) atom to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  a cornercorner with one Li(4)O5 trigonal bipyramid,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra,  an edgeedge with one Li(4)O5 trigonal bipyramid, and edges with two equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 3-19°. The Ni(2)-O(10) bond length is 1.99 Å. The Ni(2)-O(11) bond length is 2.00 Å. The Ni(2)-O(12) bond length is 2.07 Å. The Ni(2)-O(5) bond length is 2.08 Å. The Ni(2)-O(6) bond length is 2.01 Å. The Ni(2)-O(7) bond length is 2.02 Å. In the third Ni site, Ni(3) is bonded to one O(10), one O(11), one O(2), one O(3), one O(4), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra,  an edgeedge with one Li(2)O5 trigonal bipyramid, and edges with two equivalent Li(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 3-19°. The Ni(3)-O(10) bond length is 2.00 Å. The Ni(3)-O(11) bond length is 1.99 Å. The Ni(3)-O(2) bond length is 2.02 Å. The Ni(3)-O(3) bond length is 2.01 Å. The Ni(3)-O(4) bond length is 2.08 Å. The Ni(3)-O(9) bond length is 2.07 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one Ti(1), one Ti(3), and one Ni(1) atom to form distorted OLiTi2Ni trigonal pyramids that share  a cornercorner with one O(6)Li3TiNi2 octahedra,  a cornercorner with one O(12)Li2Ti2Ni square pyramid, corners with two equivalent O(9)Li2Ti2Ni square pyramids, corners with two equivalent O(7)Li2TiNi2 square pyramids,  a cornercorner with one O(11)Li2TiNi2 trigonal bipyramid,  a cornercorner with one O(8)LiTi2Ni trigonal pyramid,  an edgeedge with one O(3)Li3TiNi2 octahedra,  an edgeedge with one O(6)Li3TiNi2 octahedra,  an edgeedge with one O(12)Li2Ti2Ni square pyramid,  an edgeedge with one O(2)Li2TiNi2 square pyramid, and  an edgeedge with one O(8)LiTi2Ni trigonal pyramid. The corner-sharing octahedral tilt angles are 81°. In the second O site, O(2) is bonded to one Li(1), one Li(4), one Ti(3), one Ni(1), and one Ni(3) atom to form OLi2TiNi2 square pyramids that share corners with two equivalent O(6)Li3TiNi2 octahedra,  a cornercorner with one O(9)Li2Ti2Ni square pyramid,  a cornercorner with one O(7)Li2TiNi2 square pyramid, corners with two equivalent O(10)Li2TiNi2 trigonal bipyramids, corners with two equivalent O(8)LiTi2Ni trigonal pyramids, edges with two equivalent O(3)Li3TiNi2 octahedra,  an edgeedge with one O(12)Li2Ti2Ni square pyramid,  an edgeedge with one O(9)Li2Ti2Ni square pyramid,  an edgeedge with one O(7)Li2TiNi2 square pyramid,  an edgeedge with one O(11)Li2TiNi2 trigonal bipyramid, and  an edgeedge with one O(1)LiTi2Ni trigonal pyramid. The corner-sharing octahedral tilt angles range from 12-14°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Li(4), one Ti(2), one Ni(1), and one Ni(3) atom to form OLi3TiNi2 octahedra that share  a cornercorner with one O(6)Li3TiNi2 octahedra, corners with two equivalent O(7)Li2TiNi2 square pyramids,  a cornercorner with one O(10)Li2TiNi2 trigonal bipyramid, corners with two equivalent O(11)Li2TiNi2 trigonal bipyramids,  a cornercorner with one O(8)LiTi2Ni trigonal pyramid,  an edgeedge with one O(6)Li3TiNi2 octahedra,  an edgeedge with one O(12)Li2Ti2Ni square pyramid, edges with two equivalent O(9)Li2Ti2Ni square pyramids, edges with two equivalent O(2)Li2TiNi2 square pyramids,  an edgeedge with one O(10)Li2TiNi2 trigonal bipyramid,  an edgeedge with one O(1)LiTi2Ni trigonal pyramid, and  an edgeedge with one O(8)LiTi2Ni trigonal pyramid. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded in a square co-planar geometry to one Li(2), one Ti(1), one Ti(2), and one Ni(3) atom. In the fifth O site, O(5) is bonded in a square co-planar geometry to one Li(4), one Ti(1), one Ti(2), and one Ni(2) atom. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Li(3), one Ti(1), one Ni(1), and one Ni(2) atom to form OLi3TiNi2 octahedra that share  a cornercorner with one O(3)Li3TiNi2 octahedra, corners with two equivalent O(2)Li2TiNi2 square pyramids,  a cornercorner with one O(11)Li2TiNi2 trigonal bipyramid, corners with two equivalent O(10)Li2TiNi2 trigonal bipyramids,  a cornercorner with one O(1)LiTi2Ni trigonal pyramid,  an edgeedge with one O(3)Li3TiNi2 octahedra,  an edgeedge with one O(9)Li2Ti2Ni square pyramid, edges with two equivalent O(12)Li2Ti2Ni square pyramids, edges with two equivalent O(7)Li2TiNi2 square pyramids,  an edgeedge with one O(11)Li2TiNi2 trigonal bipyramid,  an edgeedge with one O(1)LiTi2Ni trigonal pyramid, and  an edgeedge with one O(8)LiTi2Ni trigonal pyramid. The corner-sharing octahedra are not tilted. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Ti(3), one Ni(1), and one Ni(2) atom to form OLi2TiNi2 square pyramids that share corners with two equivalent O(3)Li3TiNi2 octahedra,  a cornercorner with one O(12)Li2Ti2Ni square pyramid,  a cornercorner with one O(2)Li2TiNi2 square pyramid, corners with two equivalent O(11)Li2TiNi2 trigonal bipyramids, corners with two equivalent O(1)LiTi2Ni trigonal pyramids, edges with two equivalent O(6)Li3TiNi2 octahedra,  an edgeedge with one O(12)Li2Ti2Ni square pyramid,  an edgeedge with one O(9)Li2Ti2Ni square pyramid,  an edgeedge with one O(2)Li2TiNi2 square pyramid,  an edgeedge with one O(10)Li2TiNi2 trigonal bipyramid, and  an edgeedge with one O(8)LiTi2Ni trigonal pyramid. The corner-sharing octahedral tilt angles range from 14-15°. In the eighth O site, O(8) is bonded to one Li(3), one Ti(2), one Ti(3), and one Ni(1) atom to form distorted OLiTi2Ni trigonal pyramids that share  a cornercorner with one O(3)Li3TiNi2 octahedra,  a cornercorner with one O(9)Li2Ti2Ni square pyramid, corners with two equivalent O(12)Li2Ti2Ni square pyramids, corners with two equivalent O(2)Li2TiNi2 square pyramids,  a cornercorner with one O(10)Li2TiNi2 trigonal bipyramid,  a cornercorner with one O(1)LiTi2Ni trigonal pyramid,  an edgeedge with one O(3)Li3TiNi2 octahedra,  an edgeedge with one O(6)Li3TiNi2 octahedra,  an edgeedge with one O(9)Li2Ti2Ni square pyramid,  an edgeedge with one O(7)Li2TiNi2 square pyramid, and  an edgeedge with one O(1)LiTi2Ni trigonal pyramid. The corner-sharing octahedral tilt angles are 80°. In the ninth O site, O(9) is bonded to one Li(1), one Li(3), one Ti(2), one Ti(3), and one Ni(3) atom to form OLi2Ti2Ni square pyramids that share  a cornercorner with one O(12)Li2Ti2Ni square pyramid,  a cornercorner with one O(2)Li2TiNi2 square pyramid,  a cornercorner with one O(11)Li2TiNi2 trigonal bipyramid,  a cornercorner with one O(8)LiTi2Ni trigonal pyramid, corners with two equivalent O(1)LiTi2Ni trigonal pyramids,  an edgeedge with one O(6)Li3TiNi2 octahedra, edges with two equivalent O(3)Li3TiNi2 octahedra,  an edgeedge with one O(12)Li2Ti2Ni square pyramid,  an edgeedge with one O(2)Li2TiNi2 square pyramid,  an edgeedge with one O(7)Li2TiNi2 square pyramid,  an edgeedge with one O(10)Li2TiNi2 trigonal bipyramid, and  an edgeedge with one O(8)LiTi2Ni trigonal pyramid. In the tenth O site, O(10) is bonded to one Li(2), one Li(4), one Ti(2), one Ni(2), and one Ni(3) atom to form OLi2TiNi2 trigonal bipyramids that share  a cornercorner with one O(3)Li3TiNi2 octahedra, corners with two equivalent O(6)Li3TiNi2 octahedra,  a cornercorner with one O(12)Li2Ti2Ni square pyramid, corners with two equivalent O(2)Li2TiNi2 square pyramids,  a cornercorner with one O(8)LiTi2Ni trigonal pyramid,  an edgeedge with one O(3)Li3TiNi2 octahedra,  an edgeedge with one O(9)Li2Ti2Ni square pyramid,  an edgeedge with one O(7)Li2TiNi2 square pyramid, and edges with two equivalent O(11)Li2TiNi2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 6-15°. In the eleventh O site, O(11) is bonded to one Li(2), one Li(4), one Ti(1), one Ni(2), and one Ni(3) atom to form OLi2TiNi2 trigonal bipyramids that share  a cornercorner with one O(6)Li3TiNi2 octahedra, corners with two equivalent O(3)Li3TiNi2 octahedra,  a cornercorner with one O(9)Li2Ti2Ni square pyramid, corners with two equivalent O(7)Li2TiNi2 square pyramids,  a cornercorner with one O(1)LiTi2Ni trigonal pyramid,  an edgeedge with one O(6)Li3TiNi2 octahedra,  an edgeedge with one O(12)Li2Ti2Ni square pyramid,  an edgeedge with one O(2)Li2TiNi2 square pyramid, and edges with two equivalent O(10)Li2TiNi2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 6-15°. In the twelfth O site, O(12) is bonded to one Li(1), one Li(3), one Ti(1), one Ti(3), and one Ni(2) atom to form OLi2Ti2Ni square pyramids that share  a cornercorner with one O(9)Li2Ti2Ni square pyramid,  a cornercorner with one O(7)Li2TiNi2 square pyramid,  a cornercorner with one O(10)Li2TiNi2 trigonal bipyramid,  a cornercorner with one O(1)LiTi2Ni trigonal pyramid, corners with two equivalent O(8)LiTi2Ni trigonal pyramids,  an edgeedge with one O(3)Li3TiNi2 octahedra, edges with two equivalent O(6)Li3TiNi2 octahedra,  an edgeedge with one O(9)Li2Ti2Ni square pyramid,  an edgeedge with one O(2)Li2TiNi2 square pyramid,  an edgeedge with one O(7)Li2TiNi2 square pyramid,  an edgeedge with one O(11)Li2TiNi2 trigonal bipyramid, and  an edgeedge with one O(1)LiTi2Ni trigonal pyramid.