Li4V2Fe3Ni3O16 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(12), one O(3), and two equivalent O(9) atoms to form LiO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent V(2)O6 octahedra, and corners with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-62°. In the second Li site, Li(2) is bonded to one O(5), one O(7), and two equivalent O(11) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent V(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-72°. In the third Li site, Li(3) is bonded to one O(4), one O(8), and two equivalent O(1) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent V(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-67°. In the fourth Li site, Li(4) is bonded to one O(10), one O(2), and two equivalent O(6) atoms to form LiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent V(1)O6 octahedra, and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-64°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form distorted VO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Ni(2)O6 octahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the second V site, V(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form distorted VO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with two equivalent V(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 V(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-53°. In the second Fe site, Fe(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with two equivalent V(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra, edges with four equivalent Ni(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent V(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 V(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. In the second Ni site, Ni(2) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form NiO6 octahedra that share corners with two equivalent V(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Fe(2)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 47-48°. There are twelve 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(1), one Fe(2), 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), and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Fe(1), and one Ni(1) atom. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Fe(1), and one Ni(1) atom to form corner-sharing OLiFe2Ni tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Fe(2), and two equivalent Ni(2) atoms to form OLiFeNi2 tetrahedra that share corners with two equivalent O(12)LiVNi2 tetrahedra and corners with four equivalent O(9)LiVFeNi trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(4), one V(1), one Fe(1), and one Ni(1) atom to form distorted OLiVFeNi trigonal pyramids that share corners with two equivalent O(4)LiFe2Ni tetrahedra,  a cornercorner with one O(6)LiVFeNi trigonal pyramid, and  an edgeedge with one O(6)LiVFeNi trigonal pyramid. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(2), and two equivalent Fe(1) atoms. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(3), one V(1), and two equivalent Ni(2) atoms. In the ninth O site, O(9) is bonded to one Li(1), one V(2), one Fe(2), and one Ni(2) atom to form distorted OLiVFeNi trigonal pyramids that share  a cornercorner with one O(12)LiVNi2 tetrahedra, corners with two equivalent O(5)LiFeNi2 tetrahedra,  a cornercorner with one O(9)LiVFeNi trigonal pyramid,  an edgeedge with one O(12)LiVNi2 tetrahedra, and  an edgeedge with one O(9)LiVFeNi trigonal pyramid. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Fe(2), and two equivalent Ni(2) atoms. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one V(2), one Fe(1), and one Ni(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one V(2), and two equivalent Ni(2) atoms to form distorted OLiVNi2 tetrahedra that share corners with two equivalent O(5)LiFeNi2 tetrahedra, corners with two equivalent O(9)LiVFeNi trigonal pyramids, and edges with two equivalent O(9)LiVFeNi trigonal pyramids.
Li4V2Fe3Ni3O16 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(12), one O(3), and two equivalent O(9) atoms to form LiO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent V(2)O6 octahedra, and corners with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-62°. The Li(1)-O(12) bond length is 1.98 Å. The Li(1)-O(3) bond length is 1.96 Å. Both Li(1)-O(9) bond lengths are 1.95 Å. In the second Li site, Li(2) is bonded to one O(5), one O(7), and two equivalent O(11) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent V(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-72°. The Li(2)-O(5) bond length is 1.81 Å. The Li(2)-O(7) bond length is 2.02 Å. Both Li(2)-O(11) bond lengths are 1.97 Å. In the third Li site, Li(3) is bonded to one O(4), one O(8), and two equivalent O(1) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent V(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-67°. The Li(3)-O(4) bond length is 1.81 Å. The Li(3)-O(8) bond length is 2.01 Å. Both Li(3)-O(1) bond lengths are 1.98 Å. In the fourth Li site, Li(4) is bonded to one O(10), one O(2), and two equivalent O(6) atoms to form LiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent V(1)O6 octahedra, and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-64°. The Li(4)-O(10) bond length is 1.96 Å. The Li(4)-O(2) bond length is 1.92 Å. Both Li(4)-O(6) bond lengths are 1.97 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form distorted VO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Ni(2)O6 octahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. The V(1)-O(2) bond length is 2.21 Å. The V(1)-O(8) bond length is 1.75 Å. Both V(1)-O(1) bond lengths are 1.95 Å. Both V(1)-O(6) bond lengths are 1.91 Å. In the second V site, V(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form distorted VO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. The V(2)-O(12) bond length is 1.82 Å. The V(2)-O(7) bond length is 2.02 Å. Both V(2)-O(11) bond lengths are 1.81 Å. Both V(2)-O(9) bond lengths are 2.14 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with two equivalent V(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 V(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-53°. The Fe(1)-O(11) bond length is 2.21 Å. The Fe(1)-O(2) bond length is 1.98 Å. The Fe(1)-O(3) bond length is 1.93 Å. The Fe(1)-O(4) bond length is 1.92 Å. The Fe(1)-O(6) bond length is 2.02 Å. The Fe(1)-O(7) bond length is 2.07 Å. In the second Fe site, Fe(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with two equivalent V(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra, edges with four equivalent Ni(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. The Fe(2)-O(10) bond length is 1.98 Å. The Fe(2)-O(5) bond length is 1.96 Å. Both Fe(2)-O(1) bond lengths are 2.14 Å. Both Fe(2)-O(9) bond lengths are 2.00 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent V(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 V(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. The Ni(1)-O(3) bond length is 1.98 Å. The Ni(1)-O(4) bond length is 1.95 Å. Both Ni(1)-O(11) bond lengths are 2.10 Å. Both Ni(1)-O(6) bond lengths are 2.09 Å. In the second Ni site, Ni(2) is bonded to one O(1), one O(10), one O(12), one O(5), one O(8), and one O(9) atom to form NiO6 octahedra that share corners with two equivalent V(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra, edges with two equivalent Fe(2)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 47-48°. The Ni(2)-O(1) bond length is 1.97 Å. The Ni(2)-O(10) bond length is 1.89 Å. The Ni(2)-O(12) bond length is 2.08 Å. The Ni(2)-O(5) bond length is 1.89 Å. The Ni(2)-O(8) bond length is 2.19 Å. The Ni(2)-O(9) bond length is 1.92 Å. There are twelve 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(1), one Fe(2), 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), and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Fe(1), and one Ni(1) atom. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Fe(1), and one Ni(1) atom to form corner-sharing OLiFe2Ni tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Fe(2), and two equivalent Ni(2) atoms to form OLiFeNi2 tetrahedra that share corners with two equivalent O(12)LiVNi2 tetrahedra and corners with four equivalent O(9)LiVFeNi trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(4), one V(1), one Fe(1), and one Ni(1) atom to form distorted OLiVFeNi trigonal pyramids that share corners with two equivalent O(4)LiFe2Ni tetrahedra,  a cornercorner with one O(6)LiVFeNi trigonal pyramid, and  an edgeedge with one O(6)LiVFeNi trigonal pyramid. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(2), and two equivalent Fe(1) atoms. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(3), one V(1), and two equivalent Ni(2) atoms. In the ninth O site, O(9) is bonded to one Li(1), one V(2), one Fe(2), and one Ni(2) atom to form distorted OLiVFeNi trigonal pyramids that share  a cornercorner with one O(12)LiVNi2 tetrahedra, corners with two equivalent O(5)LiFeNi2 tetrahedra,  a cornercorner with one O(9)LiVFeNi trigonal pyramid,  an edgeedge with one O(12)LiVNi2 tetrahedra, and  an edgeedge with one O(9)LiVFeNi trigonal pyramid. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Fe(2), and two equivalent Ni(2) atoms. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one V(2), one Fe(1), and one Ni(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one V(2), and two equivalent Ni(2) atoms to form distorted OLiVNi2 tetrahedra that share corners with two equivalent O(5)LiFeNi2 tetrahedra, corners with two equivalent O(9)LiVFeNi trigonal pyramids, and edges with two equivalent O(9)LiVFeNi trigonal pyramids.