Li4Ti2V3Ni3O16 is Hausmannite-derived structured and 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(11), one O(12), one O(15), and one O(3) atom to form LiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, and corners with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-64°. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(14), one O(16), one O(5), and one O(9) atom. In the third Li site, Li(3) is bonded to one O(1), one O(10), one O(4), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and  an edgeedge with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 63-64°. In the fourth Li site, Li(4) is bonded to one O(13), one O(2), one O(7), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, and corners with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-66°. 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(10), one O(2), one O(6), one O(7), and one O(8) atom. In the second Ti site, Ti(2) is bonded to one O(11), one O(12), one O(14), one O(15), one O(16), and one O(9) atom to form distorted TiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and  an edgeedge with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(14), one O(2), one O(3), one O(4), one O(7), and one O(9) atom to form VO6 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 V(2)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-55°. In the second V site, V(2) is bonded to one O(16), one O(2), one O(3), one O(4), one O(8), and one O(9) atom to form VO6 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 V(1)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-56°. In the third V site, V(3) is bonded to one O(1), one O(11), one O(12), one O(13), one O(5), and one O(6) atom to form distorted VO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(14), one O(16), one O(3), one O(4), one O(7), and one O(8) atom 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 two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. In the second Ni site, Ni(2) is bonded to one O(1), one O(10), one O(11), one O(13), one O(15), and one O(5) atom to form NiO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. In the third Ni site, Ni(3) is bonded to one O(10), one O(12), one O(13), one O(15), one O(5), and one O(6) atom to form NiO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(1), one V(3), and one Ni(2) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Ti(1), one V(1), and one V(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), one V(2), and one Ni(1) atom. In the fourth O site, O(4) is bonded to one Li(3), one V(1), one V(2), and one Ni(1) atom to form corner-sharing OLiV2Ni tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one V(3), one Ni(2), and one Ni(3) atom to form corner-sharing OLiVNi2 tetrahedra. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(1), one V(3), and one Ni(3) atom. In the seventh O site, O(7) is bonded to one Li(4), one Ti(1), one V(1), and one Ni(1) atom to form distorted OLiTiVNi tetrahedra that share  a cornercorner with one O(8)LiTiVNi tetrahedra, corners with two equivalent O(4)LiV2Ni tetrahedra, and  an edgeedge with one O(8)LiTiVNi tetrahedra. In the eighth O site, O(8) is bonded to one Li(4), one Ti(1), one V(2), and one Ni(1) atom to form OLiTiVNi tetrahedra that share  a cornercorner with one O(7)LiTiVNi tetrahedra, corners with two equivalent O(4)LiV2Ni tetrahedra, and  an edgeedge with one O(7)LiTiVNi tetrahedra. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one V(1), and one V(2) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Ti(1), one Ni(2), and one Ni(3) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(2), one V(3), and one Ni(2) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(2), one V(3), and one Ni(3) atom. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(4), one V(3), one Ni(2), and one Ni(3) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one V(1), and one Ni(1) atom. In the fifteenth O site, O(15) is bonded to one Li(1), one Ti(2), one Ni(2), and one Ni(3) atom to form corner-sharing OLiTiNi2 tetrahedra. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one V(2), and one Ni(1) atom.
Li4Ti2V3Ni3O16 is Hausmannite-derived structured and 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(11), one O(12), one O(15), and one O(3) atom to form LiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, and corners with three equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-64°. The Li(1)-O(11) bond length is 1.96 Å. The Li(1)-O(12) bond length is 1.95 Å. The Li(1)-O(15) bond length is 1.92 Å. The Li(1)-O(3) bond length is 1.99 Å. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(14), one O(16), one O(5), and one O(9) atom. The Li(2)-O(14) bond length is 1.96 Å. The Li(2)-O(16) bond length is 2.00 Å. The Li(2)-O(5) bond length is 1.82 Å. The Li(2)-O(9) bond length is 2.00 Å. In the third Li site, Li(3) is bonded to one O(1), one O(10), one O(4), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and  an edgeedge with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 63-64°. The Li(3)-O(1) bond length is 1.96 Å. The Li(3)-O(10) bond length is 1.95 Å. The Li(3)-O(4) bond length is 1.86 Å. The Li(3)-O(6) bond length is 1.96 Å. In the fourth Li site, Li(4) is bonded to one O(13), one O(2), one O(7), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, and corners with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-66°. The Li(4)-O(13) bond length is 1.95 Å. The Li(4)-O(2) bond length is 2.01 Å. The Li(4)-O(7) bond length is 2.00 Å. The Li(4)-O(8) bond length is 2.00 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(10), one O(2), one O(6), one O(7), and one O(8) atom. The Ti(1)-O(1) bond length is 1.86 Å. The Ti(1)-O(10) bond length is 1.82 Å. The Ti(1)-O(2) bond length is 2.32 Å. The Ti(1)-O(6) bond length is 1.84 Å. The Ti(1)-O(7) bond length is 2.29 Å. The Ti(1)-O(8) bond length is 2.23 Å. In the second Ti site, Ti(2) is bonded to one O(11), one O(12), one O(14), one O(15), one O(16), and one O(9) atom to form distorted TiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and  an edgeedge with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. The Ti(2)-O(11) bond length is 2.17 Å. The Ti(2)-O(12) bond length is 2.21 Å. The Ti(2)-O(14) bond length is 1.85 Å. The Ti(2)-O(15) bond length is 1.82 Å. The Ti(2)-O(16) bond length is 1.92 Å. The Ti(2)-O(9) bond length is 2.27 Å. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(14), one O(2), one O(3), one O(4), one O(7), and one O(9) atom to form VO6 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 V(2)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-55°. The V(1)-O(14) bond length is 2.20 Å. The V(1)-O(2) bond length is 1.83 Å. The V(1)-O(3) bond length is 1.87 Å. The V(1)-O(4) bond length is 1.88 Å. The V(1)-O(7) bond length is 1.76 Å. The V(1)-O(9) bond length is 2.04 Å. In the second V site, V(2) is bonded to one O(16), one O(2), one O(3), one O(4), one O(8), and one O(9) atom to form VO6 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 V(1)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-56°. The V(2)-O(16) bond length is 2.03 Å. The V(2)-O(2) bond length is 2.12 Å. The V(2)-O(3) bond length is 2.00 Å. The V(2)-O(4) bond length is 1.97 Å. The V(2)-O(8) bond length is 1.80 Å. The V(2)-O(9) bond length is 1.95 Å. In the third V site, V(3) is bonded to one O(1), one O(11), one O(12), one O(13), one O(5), and one O(6) atom to form distorted VO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The V(3)-O(1) bond length is 2.19 Å. The V(3)-O(11) bond length is 1.80 Å. The V(3)-O(12) bond length is 1.79 Å. The V(3)-O(13) bond length is 1.84 Å. The V(3)-O(5) bond length is 1.82 Å. The V(3)-O(6) bond length is 2.23 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(14), one O(16), one O(3), one O(4), one O(7), and one O(8) atom 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 two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. The Ni(1)-O(14) bond length is 2.04 Å. The Ni(1)-O(16) bond length is 2.07 Å. The Ni(1)-O(3) bond length is 2.07 Å. The Ni(1)-O(4) bond length is 2.02 Å. The Ni(1)-O(7) bond length is 2.11 Å. The Ni(1)-O(8) bond length is 2.11 Å. In the second Ni site, Ni(2) is bonded to one O(1), one O(10), one O(11), one O(13), one O(15), and one O(5) atom to form NiO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The Ni(2)-O(1) bond length is 2.10 Å. The Ni(2)-O(10) bond length is 2.07 Å. The Ni(2)-O(11) bond length is 2.18 Å. The Ni(2)-O(13) bond length is 2.03 Å. The Ni(2)-O(15) bond length is 2.08 Å. The Ni(2)-O(5) bond length is 2.00 Å. In the third Ni site, Ni(3) is bonded to one O(10), one O(12), one O(13), one O(15), one O(5), and one O(6) atom to form NiO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The Ni(3)-O(10) bond length is 2.08 Å. The Ni(3)-O(12) bond length is 2.17 Å. The Ni(3)-O(13) bond length is 2.04 Å. The Ni(3)-O(15) bond length is 2.07 Å. The Ni(3)-O(5) bond length is 1.99 Å. The Ni(3)-O(6) bond length is 2.09 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(1), one V(3), and one Ni(2) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Ti(1), one V(1), and one V(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), one V(2), and one Ni(1) atom. In the fourth O site, O(4) is bonded to one Li(3), one V(1), one V(2), and one Ni(1) atom to form corner-sharing OLiV2Ni tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one V(3), one Ni(2), and one Ni(3) atom to form corner-sharing OLiVNi2 tetrahedra. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(3), one Ti(1), one V(3), and one Ni(3) atom. In the seventh O site, O(7) is bonded to one Li(4), one Ti(1), one V(1), and one Ni(1) atom to form distorted OLiTiVNi tetrahedra that share  a cornercorner with one O(8)LiTiVNi tetrahedra, corners with two equivalent O(4)LiV2Ni tetrahedra, and  an edgeedge with one O(8)LiTiVNi tetrahedra. In the eighth O site, O(8) is bonded to one Li(4), one Ti(1), one V(2), and one Ni(1) atom to form OLiTiVNi tetrahedra that share  a cornercorner with one O(7)LiTiVNi tetrahedra, corners with two equivalent O(4)LiV2Ni tetrahedra, and  an edgeedge with one O(7)LiTiVNi tetrahedra. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one V(1), and one V(2) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Ti(1), one Ni(2), and one Ni(3) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(2), one V(3), and one Ni(2) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Ti(2), one V(3), and one Ni(3) atom. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(4), one V(3), one Ni(2), and one Ni(3) atom. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one V(1), and one Ni(1) atom. In the fifteenth O site, O(15) is bonded to one Li(1), one Ti(2), one Ni(2), and one Ni(3) atom to form corner-sharing OLiTiNi2 tetrahedra. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Li(2), one Ti(2), one V(2), and one Ni(1) atom.