Li4Ti2Ni3Sb3O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(8), and two equivalent O(11) atoms to form LiO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, corners with two equivalent Sb(2)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, and corners with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-66°. In the second Li site, Li(2) is bonded to one O(4), one O(5), and two equivalent O(12) atoms to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Sb(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with two equivalent Sb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-69°. In the third Li site, Li(3) is bonded to one O(3), one O(6), and two equivalent O(9) atoms to form LiO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Sb(2)O6 octahedra,  an edgeedge with one Sb(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-63°. In the fourth Li site, Li(4) is bonded to one O(1), one O(7), and two equivalent O(10) atoms to form LiO4 tetrahedra that share  a cornercorner with one Sb(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, and corners with four equivalent Sb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(6), two equivalent O(10), and two equivalent O(9) atoms. In the second Ti site, Ti(2) is bonded to one O(5), one O(8), two equivalent O(11), and two equivalent O(12) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Sb(2)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Sb(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one O(3), two equivalent O(10), and two equivalent O(12) atoms to form NiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, edges with four equivalent Sb(2)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 45°. In the second Ni site, Ni(2) is bonded to one O(11), one O(4), one O(6), one O(7), one O(8), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Sb(1)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one O(4), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form SbO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Ti(2)O6 octahedra, edges with four equivalent Ni(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. In the second Sb site, Sb(2) is bonded to one O(1), one O(10), one O(12), one O(2), one O(3), and one O(5) atom to form SbO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Sb(2)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 53-55°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(4), one Ti(1), and two equivalent Sb(2) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(1), and two equivalent Sb(2) atoms. In the third O site, O(3) is bonded to one Li(3), one Ni(1), and two equivalent Sb(2) atoms to form distorted corner-sharing OLiNiSb2 tetrahedra. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Ni(2), and one Sb(1) atom to form corner-sharing OLiNi2Sb tetrahedra. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Ti(2), and two equivalent Sb(2) atoms. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Ti(1), and two equivalent Ni(2) atoms. In the seventh O site, O(7) is bonded to one Li(4), two equivalent Ni(2), and one Sb(1) atom to form distorted OLiNi2Sb trigonal pyramids that share corners with two equivalent O(10)LiTiNiSb tetrahedra and corners with three equivalent O(4)LiNi2Sb tetrahedra. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(2), and two equivalent Ni(2) atoms. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(1), one Ni(2), and one Sb(1) atom. In the tenth O site, O(10) is bonded to one Li(4), one Ti(1), one Ni(1), and one Sb(2) atom to form OLiTiNiSb tetrahedra that share  a cornercorner with one O(10)LiTiNiSb tetrahedra, corners with two equivalent O(3)LiNiSb2 tetrahedra,  a cornercorner with one O(7)LiNi2Sb trigonal pyramid, and  an edgeedge with one O(10)LiTiNiSb tetrahedra. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(2), one Ni(2), and one Sb(1) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one Ni(1), and one Sb(2) atom.
Li4Ti2Ni3Sb3O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(8), and two equivalent O(11) atoms to form LiO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Sb(1)O6 octahedra, corners with two equivalent Sb(2)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, and corners with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-66°. The Li(1)-O(2) bond length is 2.05 Å. The Li(1)-O(8) bond length is 2.00 Å. Both Li(1)-O(11) bond lengths are 2.02 Å. In the second Li site, Li(2) is bonded to one O(4), one O(5), and two equivalent O(12) atoms to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Sb(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with two equivalent Sb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-69°. The Li(2)-O(4) bond length is 1.80 Å. The Li(2)-O(5) bond length is 2.13 Å. Both Li(2)-O(12) bond lengths are 1.99 Å. In the third Li site, Li(3) is bonded to one O(3), one O(6), and two equivalent O(9) atoms to form LiO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Sb(2)O6 octahedra,  an edgeedge with one Sb(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-63°. The Li(3)-O(3) bond length is 1.82 Å. The Li(3)-O(6) bond length is 1.93 Å. Both Li(3)-O(9) bond lengths are 2.04 Å. In the fourth Li site, Li(4) is bonded to one O(1), one O(7), and two equivalent O(10) atoms to form LiO4 tetrahedra that share  a cornercorner with one Sb(1)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, and corners with four equivalent Sb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. The Li(4)-O(1) bond length is 2.05 Å. The Li(4)-O(7) bond length is 1.97 Å. Both Li(4)-O(10) bond lengths are 2.05 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(6), two equivalent O(10), and two equivalent O(9) atoms. The Ti(1)-O(1) bond length is 2.40 Å. The Ti(1)-O(6) bond length is 1.78 Å. Both Ti(1)-O(10) bond lengths are 2.13 Å. Both Ti(1)-O(9) bond lengths are 1.99 Å. In the second Ti site, Ti(2) is bonded to one O(5), one O(8), two equivalent O(11), and two equivalent O(12) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Sb(2)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Sb(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-55°. The Ti(2)-O(5) bond length is 2.50 Å. The Ti(2)-O(8) bond length is 1.80 Å. Both Ti(2)-O(11) bond lengths are 2.09 Å. Both Ti(2)-O(12) bond lengths are 2.01 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one O(3), two equivalent O(10), and two equivalent O(12) atoms to form NiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, edges with four equivalent Sb(2)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 45°. The Ni(1)-O(2) bond length is 2.06 Å. The Ni(1)-O(3) bond length is 2.03 Å. Both Ni(1)-O(10) bond lengths are 2.11 Å. Both Ni(1)-O(12) bond lengths are 2.17 Å. In the second Ni site, Ni(2) is bonded to one O(11), one O(4), one O(6), one O(7), one O(8), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Sb(1)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The Ni(2)-O(11) bond length is 2.14 Å. The Ni(2)-O(4) bond length is 2.01 Å. The Ni(2)-O(6) bond length is 2.19 Å. The Ni(2)-O(7) bond length is 2.03 Å. The Ni(2)-O(8) bond length is 2.13 Å. The Ni(2)-O(9) bond length is 2.18 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to one O(4), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form SbO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Ti(2)O6 octahedra, edges with four equivalent Ni(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The Sb(1)-O(4) bond length is 1.97 Å. The Sb(1)-O(7) bond length is 1.99 Å. Both Sb(1)-O(11) bond lengths are 2.03 Å. Both Sb(1)-O(9) bond lengths are 2.11 Å. In the second Sb site, Sb(2) is bonded to one O(1), one O(10), one O(12), one O(2), one O(3), and one O(5) atom to form SbO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Sb(2)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 53-55°. The Sb(2)-O(1) bond length is 2.07 Å. The Sb(2)-O(10) bond length is 2.02 Å. The Sb(2)-O(12) bond length is 2.08 Å. The Sb(2)-O(2) bond length is 2.06 Å. The Sb(2)-O(3) bond length is 2.05 Å. The Sb(2)-O(5) bond length is 2.06 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(4), one Ti(1), and two equivalent Sb(2) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ni(1), and two equivalent Sb(2) atoms. In the third O site, O(3) is bonded to one Li(3), one Ni(1), and two equivalent Sb(2) atoms to form distorted corner-sharing OLiNiSb2 tetrahedra. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Ni(2), and one Sb(1) atom to form corner-sharing OLiNi2Sb tetrahedra. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Ti(2), and two equivalent Sb(2) atoms. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Ti(1), and two equivalent Ni(2) atoms. In the seventh O site, O(7) is bonded to one Li(4), two equivalent Ni(2), and one Sb(1) atom to form distorted OLiNi2Sb trigonal pyramids that share corners with two equivalent O(10)LiTiNiSb tetrahedra and corners with three equivalent O(4)LiNi2Sb tetrahedra. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(2), and two equivalent Ni(2) atoms. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(1), one Ni(2), and one Sb(1) atom. In the tenth O site, O(10) is bonded to one Li(4), one Ti(1), one Ni(1), and one Sb(2) atom to form OLiTiNiSb tetrahedra that share  a cornercorner with one O(10)LiTiNiSb tetrahedra, corners with two equivalent O(3)LiNiSb2 tetrahedra,  a cornercorner with one O(7)LiNi2Sb trigonal pyramid, and  an edgeedge with one O(10)LiTiNiSb tetrahedra. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(1), one Ti(2), one Ni(2), and one Sb(1) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one Ni(1), and one Sb(2) atom.