Li4Nb2Fe3Co3O16 is Spinel-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 Nb(2)O6 octahedra, and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. 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 Nb(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 57-65°. 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 Nb(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 54-66°. 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 Nb(1)O6 octahedra, and corners with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-66°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form NbO6 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 48-54°. In the second Nb site, Nb(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form NbO6 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 51-54°. 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 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 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 Nb(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 Nb(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 range from 53-54°. 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 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 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 are 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 Nb(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 Nb(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 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 Nb(1), one Fe(2), and one Co(2) atom. In the second O site, O(2) is bonded to one Li(4), one Nb(1), and two equivalent Co(1) atoms to form OLiNbCo2 tetrahedra that share corners with two equivalent O(4)LiFeCo2 tetrahedra, corners with two equivalent O(6)LiNbFeCo tetrahedra, edges with two equivalent O(6)LiNbFeCo tetrahedra, and  an edgeedge with one O(3)LiFeCo2 trigonal pyramid. In the third O site, O(3) is bonded to one Li(1), one Fe(1), and two equivalent Co(1) atoms to form distorted OLiFeCo2 trigonal pyramids that share  a cornercorner with one O(12)LiNbFe2 tetrahedra, corners with two equivalent O(9)LiNbFeCo tetrahedra, corners with three equivalent O(4)LiFeCo2 tetrahedra,  an edgeedge with one O(2)LiNbCo2 tetrahedra, and edges with two equivalent O(6)LiNbFeCo tetrahedra. 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)LiNbCo2 tetrahedra, corners with four equivalent O(6)LiNbFeCo tetrahedra, and corners with three equivalent O(3)LiFeCo2 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)LiNbFe2 tetrahedra and corners with four equivalent O(9)LiNbFeCo tetrahedra. In the sixth O site, O(6) is bonded to one Li(4), one Nb(1), one Fe(1), and one Co(1) atom to form distorted OLiNbFeCo tetrahedra that share  a cornercorner with one O(2)LiNbCo2 tetrahedra,  a cornercorner with one O(6)LiNbFeCo tetrahedra, corners with two equivalent O(4)LiFeCo2 tetrahedra,  an edgeedge with one O(2)LiNbCo2 tetrahedra,  an edgeedge with one O(6)LiNbFeCo tetrahedra, and  an edgeedge with one O(3)LiFeCo2 trigonal pyramid. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(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 Nb(1), and two equivalent Fe(2) atoms. In the ninth O site, O(9) is bonded to one Li(1), one Nb(2), one Fe(2), and one Co(2) atom to form distorted OLiNbFeCo tetrahedra that share  a cornercorner with one O(12)LiNbFe2 tetrahedra,  a cornercorner with one O(9)LiNbFeCo tetrahedra, corners with two equivalent O(5)LiFe2Co tetrahedra,  a cornercorner with one O(3)LiFeCo2 trigonal pyramid,  an edgeedge with one O(12)LiNbFe2 tetrahedra, and  an edgeedge with one O(9)LiNbFeCo tetrahedra. In the tenth O site, O(10) is bonded in a distorted 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 Nb(2), one Fe(1), and one Co(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Nb(2), and two equivalent Fe(2) atoms to form distorted OLiNbFe2 tetrahedra that share corners with two equivalent O(5)LiFe2Co tetrahedra, corners with two equivalent O(9)LiNbFeCo tetrahedra,  a cornercorner with one O(3)LiFeCo2 trigonal pyramid, and edges with two equivalent O(9)LiNbFeCo tetrahedra.
Li4Nb2Fe3Co3O16 is Spinel-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 Nb(2)O6 octahedra, and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. The Li(1)-O(12) bond length is 1.92 Å. The Li(1)-O(3) bond length is 2.00 Å. Both Li(1)-O(9) bond lengths are 2.00 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 Nb(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 57-65°. The Li(2)-O(5) bond length is 1.81 Å. The Li(2)-O(7) bond length is 1.92 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 Fe(1)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with three equivalent Nb(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 54-66°. The Li(3)-O(4) bond length is 1.79 Å. The Li(3)-O(8) bond length is 1.99 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 Nb(1)O6 octahedra, and corners with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-66°. The Li(4)-O(10) bond length is 2.02 Å. The Li(4)-O(2) bond length is 2.06 Å. Both Li(4)-O(6) bond lengths are 1.94 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form NbO6 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 48-54°. The Nb(1)-O(2) bond length is 2.11 Å. The Nb(1)-O(8) bond length is 1.95 Å. Both Nb(1)-O(1) bond lengths are 1.96 Å. Both Nb(1)-O(6) bond lengths are 2.13 Å. In the second Nb site, Nb(2) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form NbO6 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 51-54°. The Nb(2)-O(12) bond length is 2.12 Å. The Nb(2)-O(7) bond length is 1.98 Å. Both Nb(2)-O(11) bond lengths are 1.94 Å. Both Nb(2)-O(9) bond lengths are 2.13 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 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 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 1.97 Å. The Fe(1)-O(4) bond length is 1.96 Å. Both Fe(1)-O(11) bond lengths are 2.13 Å. Both Fe(1)-O(6) bond lengths are 2.02 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 Nb(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 Nb(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 range from 53-54°. The Fe(2)-O(1) bond length is 2.14 Å. The Fe(2)-O(10) bond length is 1.97 Å. The Fe(2)-O(12) bond length is 2.01 Å. The Fe(2)-O(5) bond length is 1.96 Å. The Fe(2)-O(8) bond length is 2.13 Å. The Fe(2)-O(9) bond length is 2.03 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 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 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 are 51°. The Co(1)-O(11) bond length is 2.03 Å. The Co(1)-O(2) bond length is 1.95 Å. The Co(1)-O(3) bond length is 1.92 Å. The Co(1)-O(4) bond length is 1.92 Å. The Co(1)-O(6) bond length is 1.92 Å. The Co(1)-O(7) bond length is 2.02 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 Nb(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 Nb(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 48°. The Co(2)-O(10) bond length is 1.94 Å. The Co(2)-O(5) bond length is 1.92 Å. Both Co(2)-O(1) bond lengths are 2.02 Å. Both Co(2)-O(9) bond lengths are 1.94 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 Nb(1), one Fe(2), and one Co(2) atom. In the second O site, O(2) is bonded to one Li(4), one Nb(1), and two equivalent Co(1) atoms to form OLiNbCo2 tetrahedra that share corners with two equivalent O(4)LiFeCo2 tetrahedra, corners with two equivalent O(6)LiNbFeCo tetrahedra, edges with two equivalent O(6)LiNbFeCo tetrahedra, and  an edgeedge with one O(3)LiFeCo2 trigonal pyramid. In the third O site, O(3) is bonded to one Li(1), one Fe(1), and two equivalent Co(1) atoms to form distorted OLiFeCo2 trigonal pyramids that share  a cornercorner with one O(12)LiNbFe2 tetrahedra, corners with two equivalent O(9)LiNbFeCo tetrahedra, corners with three equivalent O(4)LiFeCo2 tetrahedra,  an edgeedge with one O(2)LiNbCo2 tetrahedra, and edges with two equivalent O(6)LiNbFeCo tetrahedra. 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)LiNbCo2 tetrahedra, corners with four equivalent O(6)LiNbFeCo tetrahedra, and corners with three equivalent O(3)LiFeCo2 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)LiNbFe2 tetrahedra and corners with four equivalent O(9)LiNbFeCo tetrahedra. In the sixth O site, O(6) is bonded to one Li(4), one Nb(1), one Fe(1), and one Co(1) atom to form distorted OLiNbFeCo tetrahedra that share  a cornercorner with one O(2)LiNbCo2 tetrahedra,  a cornercorner with one O(6)LiNbFeCo tetrahedra, corners with two equivalent O(4)LiFeCo2 tetrahedra,  an edgeedge with one O(2)LiNbCo2 tetrahedra,  an edgeedge with one O(6)LiNbFeCo tetrahedra, and  an edgeedge with one O(3)LiFeCo2 trigonal pyramid. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(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 Nb(1), and two equivalent Fe(2) atoms. In the ninth O site, O(9) is bonded to one Li(1), one Nb(2), one Fe(2), and one Co(2) atom to form distorted OLiNbFeCo tetrahedra that share  a cornercorner with one O(12)LiNbFe2 tetrahedra,  a cornercorner with one O(9)LiNbFeCo tetrahedra, corners with two equivalent O(5)LiFe2Co tetrahedra,  a cornercorner with one O(3)LiFeCo2 trigonal pyramid,  an edgeedge with one O(12)LiNbFe2 tetrahedra, and  an edgeedge with one O(9)LiNbFeCo tetrahedra. In the tenth O site, O(10) is bonded in a distorted 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 Nb(2), one Fe(1), and one Co(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Nb(2), and two equivalent Fe(2) atoms to form distorted OLiNbFe2 tetrahedra that share corners with two equivalent O(5)LiFe2Co tetrahedra, corners with two equivalent O(9)LiNbFeCo tetrahedra,  a cornercorner with one O(3)LiFeCo2 trigonal pyramid, and edges with two equivalent O(9)LiNbFeCo tetrahedra.