Li4V3Fe2Ni3O16 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 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 Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-70°. 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 in a distorted rectangular see-saw-like geometry to one O(1), one O(10), one O(4), and one O(6) atom. 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, and corners with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-64°. There are three inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one O(14), one O(2), one O(3), one O(4), one O(7), and one O(9) atom. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(16), one O(2), one O(3), one O(4), one O(8), and one O(9) atom. 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  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(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 Fe site, Fe(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 FeO6 octahedra that share 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 51-54°. 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 Fe(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, and corners with two equivalent Li(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-54°. 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 Fe(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. 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 distorted NiO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. 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 V(3), one Fe(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(4), one V(1), one V(2), and one Fe(1) 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 a mixture of distorted edge and 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 distorted OLiVNi2 tetrahedra that share corners with two equivalent O(15)LiFeNi2 tetrahedra and  a cornercorner with one O(16)LiVFeNi trigonal pyramid. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(3), one V(3), one Fe(1), and one Ni(3) atom. In the seventh O site, O(7) is bonded to one Li(4), one V(1), one Fe(1), and one Ni(1) atom to form distorted OLiVFeNi tetrahedra that share  a cornercorner with one O(8)LiVFeNi tetrahedra, corners with two equivalent O(4)LiV2Ni tetrahedra,  a cornercorner with one O(16)LiVFeNi trigonal pyramid, and  an edgeedge with one O(8)LiVFeNi tetrahedra. In the eighth O site, O(8) is bonded to one Li(4), one V(2), one Fe(1), and one Ni(1) atom to form distorted OLiVFeNi tetrahedra that share  a cornercorner with one O(7)LiVFeNi tetrahedra, corners with two equivalent O(4)LiV2Ni tetrahedra, corners with two equivalent O(16)LiVFeNi trigonal pyramids, and  an edgeedge with one O(7)LiVFeNi tetrahedra. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(2), one V(1), one V(2), and one Fe(2) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(3), one Fe(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 V(3), one Fe(2), 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 V(3), one Fe(2), and one Ni(3) atom. In the thirteenth O site, O(13) is bonded in a distorted 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 distorted rectangular see-saw-like geometry to one Li(2), one V(1), one Fe(2), and one Ni(1) atom. In the fifteenth O site, O(15) is bonded to one Li(1), one Fe(2), one Ni(2), and one Ni(3) atom to form distorted OLiFeNi2 tetrahedra that share corners with two equivalent O(5)LiVNi2 tetrahedra and  a cornercorner with one O(16)LiVFeNi trigonal pyramid. In the sixteenth O site, O(16) is bonded to one Li(2), one V(2), one Fe(2), and one Ni(1) atom to form distorted OLiVFeNi trigonal pyramids that share  a cornercorner with one O(15)LiFeNi2 tetrahedra,  a cornercorner with one O(7)LiVFeNi tetrahedra,  a cornercorner with one O(5)LiVNi2 tetrahedra, corners with two equivalent O(8)LiVFeNi tetrahedra, and  an edgeedge with one O(4)LiV2Ni tetrahedra.
Li4V3Fe2Ni3O16 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 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 Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-70°. The Li(1)-O(11) bond length is 1.97 Å. The Li(1)-O(12) bond length is 1.97 Å. The Li(1)-O(15) bond length is 1.90 Å. The Li(1)-O(3) bond length is 2.14 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 1.93 Å. The Li(2)-O(16) bond length is 1.96 Å. The Li(2)-O(5) bond length is 1.80 Å. The Li(2)-O(9) bond length is 2.08 Å. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(10), one O(4), and one O(6) atom. The Li(3)-O(1) bond length is 1.94 Å. The Li(3)-O(10) bond length is 1.90 Å. The Li(3)-O(4) bond length is 1.85 Å. The Li(3)-O(6) bond length is 1.93 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, and corners with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-64°. The Li(4)-O(13) bond length is 1.94 Å. The Li(4)-O(2) bond length is 2.00 Å. The Li(4)-O(7) bond length is 1.96 Å. The Li(4)-O(8) bond length is 2.01 Å. There are three inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one O(14), one O(2), one O(3), one O(4), one O(7), and one O(9) atom. The V(1)-O(14) bond length is 1.87 Å. The V(1)-O(2) bond length is 1.70 Å. The V(1)-O(3) bond length is 1.97 Å. The V(1)-O(4) bond length is 1.86 Å. The V(1)-O(7) bond length is 1.82 Å. The V(1)-O(9) bond length is 2.60 Å. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(16), one O(2), one O(3), one O(4), one O(8), and one O(9) atom. The V(2)-O(16) bond length is 1.90 Å. The V(2)-O(2) bond length is 2.50 Å. The V(2)-O(3) bond length is 1.87 Å. The V(2)-O(4) bond length is 1.97 Å. The V(2)-O(8) bond length is 1.81 Å. The V(2)-O(9) bond length is 1.71 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  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. The V(3)-O(1) bond length is 2.00 Å. The V(3)-O(11) bond length is 1.85 Å. The V(3)-O(12) bond length is 1.88 Å. The V(3)-O(13) bond length is 1.91 Å. The V(3)-O(5) bond length is 1.90 Å. The V(3)-O(6) bond length is 1.90 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(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 Fe(1)-O(1) bond length is 1.94 Å. The Fe(1)-O(10) bond length is 1.89 Å. The Fe(1)-O(2) bond length is 2.31 Å. The Fe(1)-O(6) bond length is 1.98 Å. The Fe(1)-O(7) bond length is 2.27 Å. The Fe(1)-O(8) bond length is 2.23 Å. In the second Fe site, Fe(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 FeO6 octahedra that share 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 51-54°. The Fe(2)-O(11) bond length is 2.08 Å. The Fe(2)-O(12) bond length is 2.03 Å. The Fe(2)-O(14) bond length is 2.05 Å. The Fe(2)-O(15) bond length is 1.94 Å. The Fe(2)-O(16) bond length is 2.05 Å. The Fe(2)-O(9) bond length is 2.20 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 Fe(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, and corners with two equivalent Li(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-54°. The Ni(1)-O(14) bond length is 2.13 Å. The Ni(1)-O(16) bond length is 2.06 Å. The Ni(1)-O(3) bond length is 2.07 Å. The Ni(1)-O(4) bond length is 2.06 Å. The Ni(1)-O(7) bond length is 2.05 Å. The Ni(1)-O(8) bond length is 2.15 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 Fe(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Ni(3)O6 octahedra. 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 2.15 Å. The Ni(2)-O(13) bond length is 2.04 Å. The Ni(2)-O(15) bond length is 2.06 Å. The Ni(2)-O(5) bond length is 2.03 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 distorted NiO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The Ni(3)-O(10) bond length is 1.92 Å. The Ni(3)-O(12) bond length is 2.21 Å. The Ni(3)-O(13) bond length is 1.89 Å. The Ni(3)-O(15) bond length is 1.92 Å. The Ni(3)-O(5) bond length is 1.87 Å. The Ni(3)-O(6) bond length is 2.22 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 V(3), one Fe(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(4), one V(1), one V(2), and one Fe(1) 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 a mixture of distorted edge and 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 distorted OLiVNi2 tetrahedra that share corners with two equivalent O(15)LiFeNi2 tetrahedra and  a cornercorner with one O(16)LiVFeNi trigonal pyramid. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(3), one V(3), one Fe(1), and one Ni(3) atom. In the seventh O site, O(7) is bonded to one Li(4), one V(1), one Fe(1), and one Ni(1) atom to form distorted OLiVFeNi tetrahedra that share  a cornercorner with one O(8)LiVFeNi tetrahedra, corners with two equivalent O(4)LiV2Ni tetrahedra,  a cornercorner with one O(16)LiVFeNi trigonal pyramid, and  an edgeedge with one O(8)LiVFeNi tetrahedra. In the eighth O site, O(8) is bonded to one Li(4), one V(2), one Fe(1), and one Ni(1) atom to form distorted OLiVFeNi tetrahedra that share  a cornercorner with one O(7)LiVFeNi tetrahedra, corners with two equivalent O(4)LiV2Ni tetrahedra, corners with two equivalent O(16)LiVFeNi trigonal pyramids, and  an edgeedge with one O(7)LiVFeNi tetrahedra. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(2), one V(1), one V(2), and one Fe(2) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(3), one Fe(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 V(3), one Fe(2), 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 V(3), one Fe(2), and one Ni(3) atom. In the thirteenth O site, O(13) is bonded in a distorted 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 distorted rectangular see-saw-like geometry to one Li(2), one V(1), one Fe(2), and one Ni(1) atom. In the fifteenth O site, O(15) is bonded to one Li(1), one Fe(2), one Ni(2), and one Ni(3) atom to form distorted OLiFeNi2 tetrahedra that share corners with two equivalent O(5)LiVNi2 tetrahedra and  a cornercorner with one O(16)LiVFeNi trigonal pyramid. In the sixteenth O site, O(16) is bonded to one Li(2), one V(2), one Fe(2), and one Ni(1) atom to form distorted OLiVFeNi trigonal pyramids that share  a cornercorner with one O(15)LiFeNi2 tetrahedra,  a cornercorner with one O(7)LiVFeNi tetrahedra,  a cornercorner with one O(5)LiVNi2 tetrahedra, corners with two equivalent O(8)LiVFeNi tetrahedra, and  an edgeedge with one O(4)LiV2Ni tetrahedra.