Li4Nb2V3Ni3O16 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 Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-65°. 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, corners with three equivalent Nb(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 51-65°. 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, corners with two equivalent Ni(1)O6 octahedra, and corners with three equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-66°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(10), one O(2), one O(6), one O(7), and one O(8) atom to form distorted NbO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, and  an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. In the second Nb site, Nb(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 NbO6 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 50-53°. 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 Nb(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,  an edgeedge with one Nb(1)O6 octahedra, 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 51-53°. 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 Nb(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,  an edgeedge with one Nb(1)O6 octahedra, 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 51-53°. 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 VO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Nb(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 corner-sharing octahedral tilt angles range from 50-51°. 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 Nb(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,  an edgeedge with one Nb(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 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 corners with two equivalent Nb(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Nb(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 corner-sharing octahedral tilt angles range from 52-54°. 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 corners with two equivalent Nb(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Nb(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 corner-sharing octahedral tilt angles range from 52-54°. 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 Nb(1), one V(3), and one Ni(2) atom. In the second O site, O(2) is bonded to one Li(4), one Nb(1), one V(1), and one V(2) atom to form distorted OLiNbV2 tetrahedra that share  a cornercorner with one O(7)LiNbVNi tetrahedra,  a cornercorner with one O(8)LiNbVNi tetrahedra, corners with two equivalent O(4)LiV2Ni tetrahedra,  an edgeedge with one O(7)LiNbVNi tetrahedra, and  an edgeedge with one O(8)LiNbVNi tetrahedra. 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 OLiV2Ni tetrahedra that share corners with two equivalent O(2)LiNbV2 tetrahedra, corners with two equivalent O(7)LiNbVNi tetrahedra, and corners with two equivalent O(8)LiNbVNi 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 Nb(1), one V(3), and one Ni(3) atom. In the seventh O site, O(7) is bonded to one Li(4), one Nb(1), one V(1), and one Ni(1) atom to form distorted OLiNbVNi tetrahedra that share  a cornercorner with one O(2)LiNbV2 tetrahedra,  a cornercorner with one O(8)LiNbVNi tetrahedra, corners with two equivalent O(4)LiV2Ni tetrahedra,  an edgeedge with one O(2)LiNbV2 tetrahedra, and  an edgeedge with one O(8)LiNbVNi tetrahedra. In the eighth O site, O(8) is bonded to one Li(4), one Nb(1), one V(2), and one Ni(1) atom to form distorted OLiNbVNi tetrahedra that share  a cornercorner with one O(2)LiNbV2 tetrahedra,  a cornercorner with one O(7)LiNbVNi tetrahedra, corners with two equivalent O(4)LiV2Ni tetrahedra,  an edgeedge with one O(2)LiNbV2 tetrahedra, and  an edgeedge with one O(7)LiNbVNi tetrahedra. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(2), one V(1), and one V(2) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(3), one Nb(1), one Ni(2), and one Ni(3) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(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 Nb(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 Nb(2), one V(1), and one Ni(1) atom. In the fifteenth O site, O(15) is bonded to one Li(1), one Nb(2), one Ni(2), and one Ni(3) atom to form distorted corner-sharing OLiNbNi2 tetrahedra. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(2), one V(2), and one Ni(1) atom.
Li4Nb2V3Ni3O16 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 Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-65°. The Li(1)-O(11) bond length is 1.98 Å. The Li(1)-O(12) bond length is 1.98 Å. The Li(1)-O(15) bond length is 1.94 Å. The Li(1)-O(3) bond length is 2.01 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 2.01 Å. The Li(2)-O(16) bond length is 2.02 Å. The Li(2)-O(5) bond length is 1.84 Å. The Li(2)-O(9) bond length is 2.01 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, corners with three equivalent Nb(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 51-65°. The Li(3)-O(1) bond length is 1.98 Å. The Li(3)-O(10) bond length is 1.96 Å. The Li(3)-O(4) bond length is 1.84 Å. The Li(3)-O(6) bond length is 1.98 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, corners with two equivalent Ni(1)O6 octahedra, and corners with three equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-66°. The Li(4)-O(13) bond length is 1.99 Å. The Li(4)-O(2) bond length is 2.04 Å. The Li(4)-O(7) bond length is 2.01 Å. The Li(4)-O(8) bond length is 2.01 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(10), one O(2), one O(6), one O(7), and one O(8) atom to form distorted NbO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one V(2)O6 octahedra, and  an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. The Nb(1)-O(1) bond length is 1.90 Å. The Nb(1)-O(10) bond length is 1.89 Å. The Nb(1)-O(2) bond length is 2.19 Å. The Nb(1)-O(6) bond length is 1.89 Å. The Nb(1)-O(7) bond length is 2.23 Å. The Nb(1)-O(8) bond length is 2.21 Å. In the second Nb site, Nb(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 NbO6 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 50-53°. The Nb(2)-O(11) bond length is 2.10 Å. The Nb(2)-O(12) bond length is 2.11 Å. The Nb(2)-O(14) bond length is 1.96 Å. The Nb(2)-O(15) bond length is 1.92 Å. The Nb(2)-O(16) bond length is 1.97 Å. The Nb(2)-O(9) bond length is 2.19 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 Nb(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,  an edgeedge with one Nb(1)O6 octahedra, 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 51-53°. The V(1)-O(14) bond length is 2.13 Å. The V(1)-O(2) bond length is 2.01 Å. The V(1)-O(3) bond length is 1.95 Å. The V(1)-O(4) bond length is 1.94 Å. The V(1)-O(7) bond length is 1.82 Å. The V(1)-O(9) bond length is 2.02 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 Nb(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,  an edgeedge with one Nb(1)O6 octahedra, 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 51-53°. The V(2)-O(16) bond length is 2.11 Å. The V(2)-O(2) bond length is 2.01 Å. The V(2)-O(3) bond length is 1.94 Å. The V(2)-O(4) bond length is 1.95 Å. The V(2)-O(8) bond length is 1.84 Å. The V(2)-O(9) bond length is 2.03 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 VO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Nb(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 corner-sharing octahedral tilt angles range from 50-51°. The V(3)-O(1) bond length is 2.19 Å. The V(3)-O(11) bond length is 1.93 Å. The V(3)-O(12) bond length is 1.93 Å. The V(3)-O(13) bond length is 1.85 Å. The V(3)-O(5) bond length is 1.84 Å. The V(3)-O(6) bond length is 2.19 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 Nb(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,  an edgeedge with one Nb(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. The Ni(1)-O(14) bond length is 2.08 Å. The Ni(1)-O(16) bond length is 2.09 Å. The Ni(1)-O(3) bond length is 2.09 Å. The Ni(1)-O(4) bond length is 2.01 Å. The Ni(1)-O(7) bond length is 2.13 Å. The Ni(1)-O(8) bond length is 2.13 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 corners with two equivalent Nb(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Nb(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 corner-sharing octahedral tilt angles range from 52-54°. The Ni(2)-O(1) bond length is 2.14 Å. The Ni(2)-O(10) bond length is 2.12 Å. The Ni(2)-O(11) bond length is 2.15 Å. The Ni(2)-O(13) bond length is 2.04 Å. The Ni(2)-O(15) bond length is 2.09 Å. The Ni(2)-O(5) bond length is 1.99 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 corners with two equivalent Nb(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Nb(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 corner-sharing octahedral tilt angles range from 52-54°. The Ni(3)-O(10) bond length is 2.12 Å. The Ni(3)-O(12) bond length is 2.14 Å. The Ni(3)-O(13) bond length is 2.04 Å. The Ni(3)-O(15) bond length is 2.09 Å. The Ni(3)-O(5) bond length is 2.00 Å. The Ni(3)-O(6) bond length is 2.14 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 Nb(1), one V(3), and one Ni(2) atom. In the second O site, O(2) is bonded to one Li(4), one Nb(1), one V(1), and one V(2) atom to form distorted OLiNbV2 tetrahedra that share  a cornercorner with one O(7)LiNbVNi tetrahedra,  a cornercorner with one O(8)LiNbVNi tetrahedra, corners with two equivalent O(4)LiV2Ni tetrahedra,  an edgeedge with one O(7)LiNbVNi tetrahedra, and  an edgeedge with one O(8)LiNbVNi tetrahedra. 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 OLiV2Ni tetrahedra that share corners with two equivalent O(2)LiNbV2 tetrahedra, corners with two equivalent O(7)LiNbVNi tetrahedra, and corners with two equivalent O(8)LiNbVNi 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 Nb(1), one V(3), and one Ni(3) atom. In the seventh O site, O(7) is bonded to one Li(4), one Nb(1), one V(1), and one Ni(1) atom to form distorted OLiNbVNi tetrahedra that share  a cornercorner with one O(2)LiNbV2 tetrahedra,  a cornercorner with one O(8)LiNbVNi tetrahedra, corners with two equivalent O(4)LiV2Ni tetrahedra,  an edgeedge with one O(2)LiNbV2 tetrahedra, and  an edgeedge with one O(8)LiNbVNi tetrahedra. In the eighth O site, O(8) is bonded to one Li(4), one Nb(1), one V(2), and one Ni(1) atom to form distorted OLiNbVNi tetrahedra that share  a cornercorner with one O(2)LiNbV2 tetrahedra,  a cornercorner with one O(7)LiNbVNi tetrahedra, corners with two equivalent O(4)LiV2Ni tetrahedra,  an edgeedge with one O(2)LiNbV2 tetrahedra, and  an edgeedge with one O(7)LiNbVNi tetrahedra. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(2), one V(1), and one V(2) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(3), one Nb(1), one Ni(2), and one Ni(3) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(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 Nb(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 Nb(2), one V(1), and one Ni(1) atom. In the fifteenth O site, O(15) is bonded to one Li(1), one Nb(2), one Ni(2), and one Ni(3) atom to form distorted corner-sharing OLiNbNi2 tetrahedra. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(2), one V(2), and one Ni(1) atom.