Li4Nb3Fe5O16 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 Nb(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, and corners with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-64°. 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(3)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-68°. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to one O(4), one O(8), and two equivalent O(1) atoms. 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(3)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form NbO6 octahedra that share corners with two equivalent Fe(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Fe(2)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 54°. In the second Nb site, Nb(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 NbO6 octahedra that share corners with two equivalent Fe(2)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 Fe(4)O6 octahedra, edges with two equivalent Nb(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are four 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 Fe(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. In the second Fe site, Fe(2) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Nb(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. In the third Fe site, Fe(3) 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 Fe(2)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 Fe(4)O6 octahedra, and edges with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. In the fourth Fe site, Fe(4) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form distorted FeO6 octahedra that share corners with two equivalent Nb(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(3)O6 octahedra, and edges with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Nb(2), one Fe(2), and one Fe(3) atom. In the second O site, O(2) is bonded to one Li(4), one Fe(2), and two equivalent Fe(1) atoms to form distorted corner-sharing OLiFe3 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(1), and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded to one Li(3), one Nb(1), and two equivalent Fe(1) atoms to form distorted corner-sharing OLiNbFe2 tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Nb(2), and one Fe(3) atom to form distorted corner-sharing OLiNb2Fe trigonal pyramids. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Nb(1), one Fe(1), and one Fe(2) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(4), and two equivalent Fe(1) atoms. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(3), two equivalent Nb(2), and one Fe(2) atom. In the ninth O site, O(9) is bonded to one Li(1), one Nb(2), one Fe(3), and one Fe(4) atom to form distorted OLiNbFe2 tetrahedra that share  a cornercorner with one O(9)LiNbFe2 tetrahedra, corners with two equivalent O(5)LiNb2Fe trigonal pyramids, and  an edgeedge with one O(9)LiNbFe2 tetrahedra. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), two equivalent Nb(2), and one Fe(3) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(1), one Fe(1), and one Fe(4) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Nb(2), and one Fe(4) atom.
Li4Nb3Fe5O16 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 Nb(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, and corners with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-64°. The Li(1)-O(12) bond length is 2.08 Å. The Li(1)-O(3) bond length is 1.98 Å. Both Li(1)-O(9) bond lengths are 2.06 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(3)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-68°. The Li(2)-O(5) bond length is 1.80 Å. The Li(2)-O(7) bond length is 1.92 Å. Both Li(2)-O(11) bond lengths are 2.01 Å. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to one O(4), one O(8), and two equivalent O(1) atoms. The Li(3)-O(4) bond length is 1.81 Å. The Li(3)-O(8) bond length is 2.14 Å. Both Li(3)-O(1) bond lengths are 1.95 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(3)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. The Li(4)-O(10) bond length is 2.13 Å. The Li(4)-O(2) bond length is 1.98 Å. Both Li(4)-O(6) bond lengths are 2.02 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(3), one O(4), two equivalent O(11), and two equivalent O(6) atoms to form NbO6 octahedra that share corners with two equivalent Fe(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Fe(2)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 54°. The Nb(1)-O(3) bond length is 2.03 Å. The Nb(1)-O(4) bond length is 2.02 Å. Both Nb(1)-O(11) bond lengths are 2.10 Å. Both Nb(1)-O(6) bond lengths are 1.97 Å. In the second Nb site, Nb(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 NbO6 octahedra that share corners with two equivalent Fe(2)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 Fe(4)O6 octahedra, edges with two equivalent Nb(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. The Nb(2)-O(1) bond length is 1.97 Å. The Nb(2)-O(10) bond length is 2.04 Å. The Nb(2)-O(12) bond length is 2.04 Å. The Nb(2)-O(5) bond length is 2.01 Å. The Nb(2)-O(8) bond length is 2.06 Å. The Nb(2)-O(9) bond length is 2.01 Å. There are four 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 Fe(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. The Fe(1)-O(11) bond length is 2.14 Å. The Fe(1)-O(2) bond length is 1.98 Å. The Fe(1)-O(3) bond length is 2.06 Å. The Fe(1)-O(4) bond length is 2.04 Å. The Fe(1)-O(6) bond length is 2.09 Å. The Fe(1)-O(7) bond length is 2.10 Å. In the second Fe site, Fe(2) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Nb(1)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. The Fe(2)-O(2) bond length is 2.17 Å. The Fe(2)-O(8) bond length is 2.29 Å. Both Fe(2)-O(1) bond lengths are 2.15 Å. Both Fe(2)-O(6) bond lengths are 2.24 Å. In the third Fe site, Fe(3) 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 Fe(2)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 Fe(4)O6 octahedra, and edges with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. The Fe(3)-O(10) bond length is 2.20 Å. The Fe(3)-O(5) bond length is 2.15 Å. Both Fe(3)-O(1) bond lengths are 2.14 Å. Both Fe(3)-O(9) bond lengths are 2.12 Å. In the fourth Fe site, Fe(4) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form distorted FeO6 octahedra that share corners with two equivalent Nb(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(3)O6 octahedra, and edges with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. The Fe(4)-O(12) bond length is 2.41 Å. The Fe(4)-O(7) bond length is 1.97 Å. Both Fe(4)-O(11) bond lengths are 2.06 Å. Both Fe(4)-O(9) bond lengths are 2.14 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Nb(2), one Fe(2), and one Fe(3) atom. In the second O site, O(2) is bonded to one Li(4), one Fe(2), and two equivalent Fe(1) atoms to form distorted corner-sharing OLiFe3 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(1), and two equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded to one Li(3), one Nb(1), and two equivalent Fe(1) atoms to form distorted corner-sharing OLiNbFe2 tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Nb(2), and one Fe(3) atom to form distorted corner-sharing OLiNb2Fe trigonal pyramids. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Nb(1), one Fe(1), and one Fe(2) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(4), and two equivalent Fe(1) atoms. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(3), two equivalent Nb(2), and one Fe(2) atom. In the ninth O site, O(9) is bonded to one Li(1), one Nb(2), one Fe(3), and one Fe(4) atom to form distorted OLiNbFe2 tetrahedra that share  a cornercorner with one O(9)LiNbFe2 tetrahedra, corners with two equivalent O(5)LiNb2Fe trigonal pyramids, and  an edgeedge with one O(9)LiNbFe2 tetrahedra. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(4), two equivalent Nb(2), and one Fe(3) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(1), one Fe(1), and one Fe(4) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Nb(2), and one Fe(4) atom.