Li4Fe5Ni3O16 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(3)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, and corners with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. 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 trigonal pyramids that share  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Fe(4)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 61-64°. 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 trigonal pyramids that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 62-63°. 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 Ni(1)O6 octahedra, corners with two equivalent Ni(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 58-62°. 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,  a cornercorner with one Li(3)O4 trigonal pyramid,  an edgeedge with one Fe(2)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 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. 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 Ni(2)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra, corners with three equivalent Li(3)O4 trigonal pyramids,  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 50-52°. 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(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Fe(4)O6 octahedra, edges with four equivalent Ni(2)O6 octahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 50°. 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 FeO6 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 trigonal pyramids,  an edgeedge with one Fe(3)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. 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 Fe(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid,  an edgeedge with one Fe(2)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. 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 Fe(2)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Fe(4)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. 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 Fe(2), one Fe(3), and one Ni(2) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Fe(2), and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded to one Li(1), two equivalent Fe(1), and one Ni(1) atom to form distorted OLiFe2Ni trigonal pyramids that share  a cornercorner with one O(12)LiFeNi2 tetrahedra and corners with three equivalent O(4)LiFe2Ni tetrahedra. 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(3), and two equivalent Ni(2) atoms to form corner-sharing OLiFeNi2 tetrahedra. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Fe(1), one Fe(2), and one Ni(1) atom. In the seventh O site, O(7) is bonded in a 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), one Fe(2), 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 Fe(3), one Fe(4), and one Ni(2) atom. In the tenth O site, O(10) is bonded to one Li(4), one Fe(3), and two equivalent Ni(2) atoms to form a mixture of distorted edge and corner-sharing OLiFeNi2 trigonal pyramids. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(1), one Fe(4), and one Ni(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Fe(4), and two equivalent Ni(2) atoms to form distorted OLiFeNi2 tetrahedra that share corners with two equivalent O(5)LiFeNi2 tetrahedra,  a cornercorner with one O(3)LiFe2Ni trigonal pyramid, and  an edgeedge with one O(10)LiFeNi2 trigonal pyramid.
Li4Fe5Ni3O16 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(3)O6 octahedra, corners with three equivalent Fe(4)O6 octahedra, and corners with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. The Li(1)-O(12) bond length is 1.95 Å. The Li(1)-O(3) bond length is 2.00 Å. Both Li(1)-O(9) bond lengths are 1.94 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 trigonal pyramids that share  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Fe(4)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 61-64°. The Li(2)-O(5) bond length is 1.79 Å. The Li(2)-O(7) bond length is 1.98 Å. Both Li(2)-O(11) bond lengths are 1.93 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 trigonal pyramids that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 62-63°. The Li(3)-O(4) bond length is 1.79 Å. The Li(3)-O(8) bond length is 1.91 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 Ni(1)O6 octahedra, corners with two equivalent Ni(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 58-62°. The Li(4)-O(10) bond length is 2.00 Å. The Li(4)-O(2) bond length is 1.93 Å. Both Li(4)-O(6) bond lengths are 1.94 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,  a cornercorner with one Li(3)O4 trigonal pyramid,  an edgeedge with one Fe(2)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 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. The Fe(1)-O(11) bond length is 2.03 Å. The Fe(1)-O(2) bond length is 2.00 Å. The Fe(1)-O(3) bond length is 1.96 Å. The Fe(1)-O(4) bond length is 1.95 Å. The Fe(1)-O(6) bond length is 2.00 Å. The Fe(1)-O(7) bond length is 2.01 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 Ni(2)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra, corners with three equivalent Li(3)O4 trigonal pyramids,  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 50-52°. The Fe(2)-O(2) bond length is 2.06 Å. The Fe(2)-O(8) bond length is 2.01 Å. Both Fe(2)-O(1) bond lengths are 2.00 Å. Both Fe(2)-O(6) bond lengths are 2.04 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(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Fe(4)O6 octahedra, edges with four equivalent Ni(2)O6 octahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 50°. The Fe(3)-O(10) bond length is 1.98 Å. The Fe(3)-O(5) bond length is 1.98 Å. Both Fe(3)-O(1) bond lengths are 1.99 Å. Both Fe(3)-O(9) bond lengths are 1.97 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 FeO6 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 trigonal pyramids,  an edgeedge with one Fe(3)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. The Fe(4)-O(12) bond length is 2.07 Å. The Fe(4)-O(7) bond length is 2.03 Å. Both Fe(4)-O(11) bond lengths are 1.98 Å. Both Fe(4)-O(9) bond lengths are 2.04 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 Fe(4)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid,  an edgeedge with one Fe(2)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. The Ni(1)-O(3) bond length is 1.94 Å. The Ni(1)-O(4) bond length is 1.91 Å. Both Ni(1)-O(11) bond lengths are 2.02 Å. Both Ni(1)-O(6) bond lengths are 2.01 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 Fe(2)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Fe(4)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and  an edgeedge with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. The Ni(2)-O(1) bond length is 2.06 Å. The Ni(2)-O(10) bond length is 1.91 Å. The Ni(2)-O(12) bond length is 1.95 Å. The Ni(2)-O(5) bond length is 1.90 Å. The Ni(2)-O(8) bond length is 1.98 Å. The Ni(2)-O(9) bond length is 2.02 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 Fe(2), one Fe(3), and one Ni(2) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Fe(2), and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded to one Li(1), two equivalent Fe(1), and one Ni(1) atom to form distorted OLiFe2Ni trigonal pyramids that share  a cornercorner with one O(12)LiFeNi2 tetrahedra and corners with three equivalent O(4)LiFe2Ni tetrahedra. 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(3), and two equivalent Ni(2) atoms to form corner-sharing OLiFeNi2 tetrahedra. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Fe(1), one Fe(2), and one Ni(1) atom. In the seventh O site, O(7) is bonded in a 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), one Fe(2), 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 Fe(3), one Fe(4), and one Ni(2) atom. In the tenth O site, O(10) is bonded to one Li(4), one Fe(3), and two equivalent Ni(2) atoms to form a mixture of distorted edge and corner-sharing OLiFeNi2 trigonal pyramids. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(1), one Fe(4), and one Ni(1) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Fe(4), and two equivalent Ni(2) atoms to form distorted OLiFeNi2 tetrahedra that share corners with two equivalent O(5)LiFeNi2 tetrahedra,  a cornercorner with one O(3)LiFe2Ni trigonal pyramid, and  an edgeedge with one O(10)LiFeNi2 trigonal pyramid.