Li4Nb2Fe3Ni3O16 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 Ni(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Nb(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 Nb(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 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 Ni(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Nb(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 57-65°. 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 Nb(1)O6 octahedra, and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-61°. 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 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 49-54°. 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 distorted NbO6 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 49-55°. 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 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 Ni(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-50°. 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 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 Ni(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. 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 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 Fe(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. 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 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 Ni(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-54°. 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 Ni(2) atom. In the second O site, O(2) is bonded to one Li(4), one Nb(1), and two equivalent Fe(1) atoms to form distorted OLiNbFe2 trigonal pyramids that share corners with two equivalent O(4)LiFe2Ni tetrahedra, corners with two equivalent O(6)LiNbFeNi tetrahedra,  a cornercorner with one O(10)LiFeNi2 trigonal pyramid, and edges with two equivalent O(6)LiNbFeNi tetrahedra. 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 OLiFe2Ni tetrahedra that share corners with four equivalent O(6)LiNbFeNi tetrahedra and corners with two equivalent O(2)LiNbFe2 trigonal pyramids. 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)LiNbNi2 tetrahedra and corners with three equivalent O(10)LiFeNi2 trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(4), one Nb(1), one Fe(1), and one Ni(1) atom to form distorted OLiNbFeNi tetrahedra that share  a cornercorner with one O(6)LiNbFeNi tetrahedra, corners with two equivalent O(4)LiFe2Ni tetrahedra,  a cornercorner with one O(10)LiFeNi2 trigonal pyramid,  a cornercorner with one O(2)LiNbFe2 trigonal pyramid,  an edgeedge with one O(6)LiNbFeNi tetrahedra, and  an edgeedge with one O(2)LiNbFe2 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 Fe(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 Ni(2) atoms. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Nb(2), one Fe(2), and one Ni(2) atom. In the tenth O site, O(10) is bonded to one Li(4), one Fe(2), and two equivalent Ni(2) atoms to form distorted OLiFeNi2 trigonal pyramids that share corners with two equivalent O(6)LiNbFeNi tetrahedra, corners with three equivalent O(5)LiFeNi2 tetrahedra,  a cornercorner with one O(2)LiNbFe2 trigonal pyramid, and  an edgeedge with one O(12)LiNbNi2 tetrahedra. 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 Ni(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Nb(2), and two equivalent Ni(2) atoms to form a mixture of distorted edge and corner-sharing OLiNbNi2 tetrahedra.
Li4Nb2Fe3Ni3O16 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 Ni(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Nb(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 1.99 Å. The Li(1)-O(3) bond length is 2.05 Å. Both Li(1)-O(9) bond lengths are 1.96 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 Nb(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 57-65°. The Li(2)-O(5) bond length is 1.83 Å. The Li(2)-O(7) bond length is 1.99 Å. Both Li(2)-O(11) bond lengths are 1.95 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 Nb(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 57-65°. The Li(3)-O(4) bond length is 1.83 Å. The Li(3)-O(8) bond length is 1.95 Å. Both Li(3)-O(1) bond lengths are 1.97 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 Nb(1)O6 octahedra, and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-61°. The Li(4)-O(10) bond length is 2.03 Å. The Li(4)-O(2) bond length is 2.00 Å. Both Li(4)-O(6) bond lengths are 1.97 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 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 49-54°. The Nb(1)-O(2) bond length is 2.11 Å. The Nb(1)-O(8) bond length is 1.99 Å. Both Nb(1)-O(1) bond lengths are 1.93 Å. Both Nb(1)-O(6) bond lengths are 2.12 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 distorted NbO6 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 49-55°. The Nb(2)-O(12) bond length is 2.19 Å. The Nb(2)-O(7) bond length is 1.96 Å. Both Nb(2)-O(11) bond lengths are 1.96 Å. Both Nb(2)-O(9) bond lengths are 2.08 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 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 Ni(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-50°. The Fe(1)-O(11) bond length is 2.13 Å. The Fe(1)-O(2) bond length is 2.02 Å. The Fe(1)-O(3) bond length is 1.96 Å. The Fe(1)-O(4) bond length is 1.94 Å. The Fe(1)-O(6) bond length is 1.99 Å. The Fe(1)-O(7) bond length is 2.10 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 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 Ni(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. The Fe(2)-O(10) bond length is 2.02 Å. The Fe(2)-O(5) bond length is 1.99 Å. Both Fe(2)-O(1) bond lengths are 2.08 Å. Both Fe(2)-O(9) bond lengths are 1.98 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 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 Fe(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. 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 2.13 Å. Both Ni(1)-O(6) bond lengths are 2.08 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 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 Ni(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-54°. The Ni(2)-O(1) bond length is 2.21 Å. The Ni(2)-O(10) bond length is 1.90 Å. The Ni(2)-O(12) bond length is 1.97 Å. The Ni(2)-O(5) bond length is 1.90 Å. The Ni(2)-O(8) bond length is 2.01 Å. The Ni(2)-O(9) bond length is 2.11 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 Ni(2) atom. In the second O site, O(2) is bonded to one Li(4), one Nb(1), and two equivalent Fe(1) atoms to form distorted OLiNbFe2 trigonal pyramids that share corners with two equivalent O(4)LiFe2Ni tetrahedra, corners with two equivalent O(6)LiNbFeNi tetrahedra,  a cornercorner with one O(10)LiFeNi2 trigonal pyramid, and edges with two equivalent O(6)LiNbFeNi tetrahedra. 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 OLiFe2Ni tetrahedra that share corners with four equivalent O(6)LiNbFeNi tetrahedra and corners with two equivalent O(2)LiNbFe2 trigonal pyramids. 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)LiNbNi2 tetrahedra and corners with three equivalent O(10)LiFeNi2 trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(4), one Nb(1), one Fe(1), and one Ni(1) atom to form distorted OLiNbFeNi tetrahedra that share  a cornercorner with one O(6)LiNbFeNi tetrahedra, corners with two equivalent O(4)LiFe2Ni tetrahedra,  a cornercorner with one O(10)LiFeNi2 trigonal pyramid,  a cornercorner with one O(2)LiNbFe2 trigonal pyramid,  an edgeedge with one O(6)LiNbFeNi tetrahedra, and  an edgeedge with one O(2)LiNbFe2 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 Fe(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 Ni(2) atoms. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Nb(2), one Fe(2), and one Ni(2) atom. In the tenth O site, O(10) is bonded to one Li(4), one Fe(2), and two equivalent Ni(2) atoms to form distorted OLiFeNi2 trigonal pyramids that share corners with two equivalent O(6)LiNbFeNi tetrahedra, corners with three equivalent O(5)LiFeNi2 tetrahedra,  a cornercorner with one O(2)LiNbFe2 trigonal pyramid, and  an edgeedge with one O(12)LiNbNi2 tetrahedra. 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 Ni(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Nb(2), and two equivalent Ni(2) atoms to form a mixture of distorted edge and corner-sharing OLiNbNi2 tetrahedra.