Li4Fe3Ni5O16 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(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Ni(3)O6 octahedra, and corners with four equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-63°. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(5), one O(7), and two equivalent O(11) atoms. 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(2)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-63°. 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 Ni(3)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. 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 Ni(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ni(3)O6 octahedra, and edges with four equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Ni(4)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Ni(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. In the second Ni site, Ni(2) 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 Ni(3)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. In the third Ni site, Ni(3) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form NiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-54°. In the fourth Ni site, Ni(4) 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 Ni(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. 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 Ni(1), and one Ni(4) atom. In the second O site, O(2) is bonded to one Li(4), two equivalent Fe(1), and one Ni(1) atom to form distorted OLiFe2Ni tetrahedra that share corners with two equivalent O(4)LiFe2Ni tetrahedra, corners with two equivalent O(6)LiFeNi2 tetrahedra,  a cornercorner with one O(10)LiFeNi2 trigonal pyramid, and edges with two equivalent O(6)LiFeNi2 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(2) atom. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Fe(1), and one Ni(2) atom to form distorted OLiFe2Ni tetrahedra that share corners with two equivalent O(2)LiFe2Ni tetrahedra and corners with four equivalent O(6)LiFeNi2 tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Fe(2), and two equivalent Ni(4) atoms to form distorted OLiFeNi2 tetrahedra that share corners with two equivalent O(12)LiNi3 tetrahedra, corners with four equivalent O(9)LiFeNi2 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 Fe(1), one Ni(1), and one Ni(2) atom to form distorted OLiFeNi2 tetrahedra that share  a cornercorner with one O(2)LiFe2Ni tetrahedra,  a cornercorner with one O(6)LiFeNi2 tetrahedra, corners with two equivalent O(4)LiFe2Ni tetrahedra,  a cornercorner with one O(10)LiFeNi2 trigonal pyramid,  an edgeedge with one O(2)LiFe2Ni tetrahedra, and  an edgeedge with one O(6)LiFeNi2 tetrahedra. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Fe(1), and one Ni(3) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Ni(1), and two equivalent Ni(4) atoms. In the ninth O site, O(9) is bonded to one Li(1), one Fe(2), one Ni(3), and one Ni(4) atom to form distorted OLiFeNi2 tetrahedra that share  a cornercorner with one O(9)LiFeNi2 tetrahedra,  a cornercorner with one O(12)LiNi3 tetrahedra, corners with two equivalent O(5)LiFeNi2 tetrahedra,  an edgeedge with one O(9)LiFeNi2 tetrahedra,  an edgeedge with one O(12)LiNi3 tetrahedra, and  an edgeedge with one O(10)LiFeNi2 trigonal pyramid. In the tenth O site, O(10) is bonded to one Li(4), one Fe(2), and two equivalent Ni(4) atoms to form distorted OLiFeNi2 trigonal pyramids that share  a cornercorner with one O(2)LiFe2Ni tetrahedra, corners with two equivalent O(6)LiFeNi2 tetrahedra, corners with three equivalent O(5)LiFeNi2 tetrahedra,  an edgeedge with one O(12)LiNi3 tetrahedra, and edges with two equivalent O(9)LiFeNi2 tetrahedra. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(1), one Ni(2), and one Ni(3) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Ni(3), and two equivalent Ni(4) atoms to form a mixture of distorted corner and edge-sharing OLiNi3 tetrahedra.
Li4Fe3Ni5O16 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(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Ni(3)O6 octahedra, and corners with four equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-63°. The Li(1)-O(12) bond length is 1.94 Å. The Li(1)-O(3) bond length is 2.01 Å. Both Li(1)-O(9) bond lengths are 1.91 Å. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(5), one O(7), and two equivalent O(11) atoms. The Li(2)-O(5) bond length is 1.78 Å. The Li(2)-O(7) bond length is 1.92 Å. Both Li(2)-O(11) bond lengths are 1.87 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 1.75 Å. The Li(3)-O(8) bond length is 1.86 Å. Both Li(3)-O(1) bond lengths are 1.89 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(2)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-63°. The Li(4)-O(10) bond length is 2.10 Å. The Li(4)-O(2) bond length is 1.90 Å. Both Li(4)-O(6) bond lengths are 1.92 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 Ni(3)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. The Fe(1)-O(11) bond length is 1.96 Å. The Fe(1)-O(2) bond length is 1.94 Å. The Fe(1)-O(3) bond length is 2.00 Å. The Fe(1)-O(4) bond length is 1.99 Å. The Fe(1)-O(6) bond length is 1.94 Å. The Fe(1)-O(7) bond length is 1.95 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 Ni(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ni(3)O6 octahedra, and edges with four equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. The Fe(2)-O(10) bond length is 1.93 Å. The Fe(2)-O(5) bond length is 1.92 Å. Both Fe(2)-O(1) bond lengths are 1.93 Å. Both Fe(2)-O(9) bond lengths are 1.91 Å. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Ni(4)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Ni(2)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. The Ni(1)-O(2) bond length is 2.12 Å. The Ni(1)-O(8) bond length is 2.05 Å. Both Ni(1)-O(1) bond lengths are 2.05 Å. Both Ni(1)-O(6) bond lengths are 2.14 Å. In the second Ni site, Ni(2) 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 Ni(3)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. The Ni(2)-O(3) bond length is 1.88 Å. The Ni(2)-O(4) bond length is 1.85 Å. Both Ni(2)-O(11) bond lengths are 1.92 Å. Both Ni(2)-O(6) bond lengths are 1.91 Å. In the third Ni site, Ni(3) is bonded to one O(12), one O(7), two equivalent O(11), and two equivalent O(9) atoms to form NiO6 octahedra that share corners with two equivalent Ni(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-54°. The Ni(3)-O(12) bond length is 2.11 Å. The Ni(3)-O(7) bond length is 2.05 Å. Both Ni(3)-O(11) bond lengths are 2.05 Å. Both Ni(3)-O(9) bond lengths are 2.11 Å. In the fourth Ni site, Ni(4) 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 Ni(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. The Ni(4)-O(1) bond length is 1.92 Å. The Ni(4)-O(10) bond length is 1.89 Å. The Ni(4)-O(12) bond length is 1.90 Å. The Ni(4)-O(5) bond length is 1.89 Å. The Ni(4)-O(8) bond length is 1.93 Å. The Ni(4)-O(9) bond length is 1.89 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 Ni(1), and one Ni(4) atom. In the second O site, O(2) is bonded to one Li(4), two equivalent Fe(1), and one Ni(1) atom to form distorted OLiFe2Ni tetrahedra that share corners with two equivalent O(4)LiFe2Ni tetrahedra, corners with two equivalent O(6)LiFeNi2 tetrahedra,  a cornercorner with one O(10)LiFeNi2 trigonal pyramid, and edges with two equivalent O(6)LiFeNi2 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(2) atom. In the fourth O site, O(4) is bonded to one Li(3), two equivalent Fe(1), and one Ni(2) atom to form distorted OLiFe2Ni tetrahedra that share corners with two equivalent O(2)LiFe2Ni tetrahedra and corners with four equivalent O(6)LiFeNi2 tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Fe(2), and two equivalent Ni(4) atoms to form distorted OLiFeNi2 tetrahedra that share corners with two equivalent O(12)LiNi3 tetrahedra, corners with four equivalent O(9)LiFeNi2 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 Fe(1), one Ni(1), and one Ni(2) atom to form distorted OLiFeNi2 tetrahedra that share  a cornercorner with one O(2)LiFe2Ni tetrahedra,  a cornercorner with one O(6)LiFeNi2 tetrahedra, corners with two equivalent O(4)LiFe2Ni tetrahedra,  a cornercorner with one O(10)LiFeNi2 trigonal pyramid,  an edgeedge with one O(2)LiFe2Ni tetrahedra, and  an edgeedge with one O(6)LiFeNi2 tetrahedra. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Fe(1), and one Ni(3) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Ni(1), and two equivalent Ni(4) atoms. In the ninth O site, O(9) is bonded to one Li(1), one Fe(2), one Ni(3), and one Ni(4) atom to form distorted OLiFeNi2 tetrahedra that share  a cornercorner with one O(9)LiFeNi2 tetrahedra,  a cornercorner with one O(12)LiNi3 tetrahedra, corners with two equivalent O(5)LiFeNi2 tetrahedra,  an edgeedge with one O(9)LiFeNi2 tetrahedra,  an edgeedge with one O(12)LiNi3 tetrahedra, and  an edgeedge with one O(10)LiFeNi2 trigonal pyramid. In the tenth O site, O(10) is bonded to one Li(4), one Fe(2), and two equivalent Ni(4) atoms to form distorted OLiFeNi2 trigonal pyramids that share  a cornercorner with one O(2)LiFe2Ni tetrahedra, corners with two equivalent O(6)LiFeNi2 tetrahedra, corners with three equivalent O(5)LiFeNi2 tetrahedra,  an edgeedge with one O(12)LiNi3 tetrahedra, and edges with two equivalent O(9)LiFeNi2 tetrahedra. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(1), one Ni(2), and one Ni(3) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Ni(3), and two equivalent Ni(4) atoms to form a mixture of distorted corner and edge-sharing OLiNi3 tetrahedra.