Li4V2Fe3Co3O16 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 Fe(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with three equivalent V(2)O6 octahedra, and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. 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 Co(2)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent V(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-68°. 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 Fe(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with three equivalent V(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-69°. 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 Co(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent V(1)O6 octahedra, and corners with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-65°. 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 Co(2)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. 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 Fe(1)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Co(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms 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 four equivalent Co(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the second Fe site, Fe(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 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 two equivalent Fe(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are two inequivalent Co sites. In the first Co site, Co(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 CoO6 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 Co(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the second Co site, Co(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form CoO6 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 Fe(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. 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 Co(2) atom. In the second O site, O(2) is bonded to one Li(4), one V(1), and two equivalent Co(1) atoms to form OLiVCo2 tetrahedra that share corners with two equivalent O(4)LiFeCo2 tetrahedra, corners with two equivalent O(6)LiVFeCo trigonal pyramids, and edges with two equivalent O(6)LiVFeCo trigonal pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), and two equivalent Co(1) atoms. In the fourth O site, O(4) is bonded to one Li(3), one Fe(1), and two equivalent Co(1) atoms to form OLiFeCo2 tetrahedra that share corners with two equivalent O(2)LiVCo2 tetrahedra and corners with four equivalent O(6)LiVFeCo trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Fe(2), and one Co(2) atom to form OLiFe2Co tetrahedra that share corners with two equivalent O(12)LiVFe2 tetrahedra and corners with four equivalent O(9)LiVFeCo tetrahedra. In the sixth O site, O(6) is bonded to one Li(4), one V(1), one Fe(1), and one Co(1) atom to form distorted OLiVFeCo trigonal pyramids that share  a cornercorner with one O(2)LiVCo2 tetrahedra, corners with two equivalent O(4)LiFeCo2 tetrahedra,  a cornercorner with one O(6)LiVFeCo trigonal pyramid,  an edgeedge with one O(2)LiVCo2 tetrahedra, and  an edgeedge with one O(6)LiVFeCo 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 Co(1) atoms. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(3), one V(1), and two equivalent Fe(2) atoms. In the ninth O site, O(9) is bonded to one Li(1), one V(2), one Fe(2), and one Co(2) atom to form distorted OLiVFeCo tetrahedra that share  a cornercorner with one O(12)LiVFe2 tetrahedra,  a cornercorner with one O(9)LiVFeCo tetrahedra, corners with two equivalent O(5)LiFe2Co tetrahedra,  an edgeedge with one O(12)LiVFe2 tetrahedra, and  an edgeedge with one O(9)LiVFeCo tetrahedra. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), two equivalent Fe(2), and one Co(2) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(2), one Fe(1), and one Co(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one V(2), and two equivalent Fe(2) atoms to form distorted OLiVFe2 tetrahedra that share corners with two equivalent O(5)LiFe2Co tetrahedra, corners with two equivalent O(9)LiVFeCo tetrahedra, and edges with two equivalent O(9)LiVFeCo tetrahedra.
Li4V2Fe3Co3O16 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 Fe(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with three equivalent V(2)O6 octahedra, and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. The Li(1)-O(12) bond length is 1.89 Å. The Li(1)-O(3) bond length is 1.95 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 Co(2)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent V(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-68°. The Li(2)-O(5) bond length is 1.84 Å. The Li(2)-O(7) bond length is 1.93 Å. Both Li(2)-O(11) bond lengths are 1.98 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 Fe(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with three equivalent V(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-69°. The Li(3)-O(4) bond length is 1.80 Å. The Li(3)-O(8) bond length is 2.00 Å. Both Li(3)-O(1) bond lengths are 1.94 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 Co(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent V(1)O6 octahedra, and corners with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-65°. The Li(4)-O(10) bond length is 1.96 Å. The Li(4)-O(2) bond length is 2.02 Å. Both Li(4)-O(6) bond lengths are 1.91 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 Co(2)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. The V(1)-O(2) bond length is 2.08 Å. The V(1)-O(8) bond length is 1.78 Å. Both V(1)-O(1) bond lengths are 1.82 Å. Both V(1)-O(6) bond lengths are 2.08 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 Fe(1)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Co(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. The V(2)-O(12) bond length is 2.07 Å. The V(2)-O(7) bond length is 1.88 Å. Both V(2)-O(11) bond lengths are 1.80 Å. Both V(2)-O(9) bond lengths are 2.06 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms 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 four equivalent Co(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. The Fe(1)-O(3) bond length is 1.91 Å. The Fe(1)-O(4) bond length is 1.94 Å. Both Fe(1)-O(11) bond lengths are 2.17 Å. Both Fe(1)-O(6) bond lengths are 1.96 Å. In the second Fe site, Fe(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 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 two equivalent Fe(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. The Fe(2)-O(1) bond length is 2.17 Å. The Fe(2)-O(10) bond length is 1.91 Å. The Fe(2)-O(12) bond length is 1.94 Å. The Fe(2)-O(5) bond length is 1.92 Å. The Fe(2)-O(8) bond length is 2.16 Å. The Fe(2)-O(9) bond length is 2.00 Å. There are two inequivalent Co sites. In the first Co site, Co(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 CoO6 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 Co(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-51°. The Co(1)-O(11) bond length is 2.05 Å. The Co(1)-O(2) bond length is 1.91 Å. The Co(1)-O(3) bond length is 1.88 Å. The Co(1)-O(4) bond length is 1.89 Å. The Co(1)-O(6) bond length is 1.89 Å. The Co(1)-O(7) bond length is 2.00 Å. In the second Co site, Co(2) is bonded to one O(10), one O(5), two equivalent O(1), and two equivalent O(9) atoms to form CoO6 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 Fe(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. The Co(2)-O(10) bond length is 1.90 Å. The Co(2)-O(5) bond length is 1.90 Å. Both Co(2)-O(1) bond lengths are 2.03 Å. Both Co(2)-O(9) bond lengths are 1.90 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 Co(2) atom. In the second O site, O(2) is bonded to one Li(4), one V(1), and two equivalent Co(1) atoms to form OLiVCo2 tetrahedra that share corners with two equivalent O(4)LiFeCo2 tetrahedra, corners with two equivalent O(6)LiVFeCo trigonal pyramids, and edges with two equivalent O(6)LiVFeCo trigonal pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), and two equivalent Co(1) atoms. In the fourth O site, O(4) is bonded to one Li(3), one Fe(1), and two equivalent Co(1) atoms to form OLiFeCo2 tetrahedra that share corners with two equivalent O(2)LiVCo2 tetrahedra and corners with four equivalent O(6)LiVFeCo trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Fe(2), and one Co(2) atom to form OLiFe2Co tetrahedra that share corners with two equivalent O(12)LiVFe2 tetrahedra and corners with four equivalent O(9)LiVFeCo tetrahedra. In the sixth O site, O(6) is bonded to one Li(4), one V(1), one Fe(1), and one Co(1) atom to form distorted OLiVFeCo trigonal pyramids that share  a cornercorner with one O(2)LiVCo2 tetrahedra, corners with two equivalent O(4)LiFeCo2 tetrahedra,  a cornercorner with one O(6)LiVFeCo trigonal pyramid,  an edgeedge with one O(2)LiVCo2 tetrahedra, and  an edgeedge with one O(6)LiVFeCo 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 Co(1) atoms. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(3), one V(1), and two equivalent Fe(2) atoms. In the ninth O site, O(9) is bonded to one Li(1), one V(2), one Fe(2), and one Co(2) atom to form distorted OLiVFeCo tetrahedra that share  a cornercorner with one O(12)LiVFe2 tetrahedra,  a cornercorner with one O(9)LiVFeCo tetrahedra, corners with two equivalent O(5)LiFe2Co tetrahedra,  an edgeedge with one O(12)LiVFe2 tetrahedra, and  an edgeedge with one O(9)LiVFeCo tetrahedra. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), two equivalent Fe(2), and one Co(2) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(2), one Fe(1), and one Co(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one V(2), and two equivalent Fe(2) atoms to form distorted OLiVFe2 tetrahedra that share corners with two equivalent O(5)LiFe2Co tetrahedra, corners with two equivalent O(9)LiVFeCo tetrahedra, and edges with two equivalent O(9)LiVFeCo tetrahedra.