Li2Fe3NiO8 is Spinel-derived structured and crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(6), and one O(7) atom to form LiO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra, and corners with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-62°. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(1), one O(4), one O(5), and one O(8) atom. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. In the third Fe site, Fe(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 55°. Ni(1) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. There are eight inequivalent O sites. In the first O site, O(8) is bonded to one Li(2), one Fe(1), one Fe(2), and one Ni(1) atom to form distorted OLiFe2Ni trigonal pyramids that share  a cornercorner with one O(4)LiFe3 tetrahedra, corners with two equivalent O(6)LiFe2Ni tetrahedra, corners with two equivalent O(7)LiFe2Ni tetrahedra, corners with three equivalent O(2)LiFe2Ni tetrahedra, and  an edgeedge with one O(4)LiFe3 tetrahedra. In the second O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(1), one Fe(3), and one Ni(1) atom. In the third O site, O(2) is bonded to one Li(1), one Fe(1), one Fe(2), and one Ni(1) atom to form distorted OLiFe2Ni tetrahedra that share  a cornercorner with one O(6)LiFe2Ni tetrahedra,  a cornercorner with one O(7)LiFe2Ni tetrahedra, corners with two equivalent O(4)LiFe3 tetrahedra, corners with three equivalent O(8)LiFe2Ni trigonal pyramids,  an edgeedge with one O(6)LiFe2Ni tetrahedra, and  an edgeedge with one O(7)LiFe2Ni tetrahedra. In the fourth O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one Fe(3) atom. In the fifth O site, O(4) is bonded to one Li(2), one Fe(1), one Fe(2), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing OLiFe3 tetrahedra. In the sixth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(2), one Fe(3), and one Ni(1) atom. In the seventh O site, O(6) is bonded to one Li(1), one Fe(1), one Fe(3), and one Ni(1) atom to form distorted OLiFe2Ni tetrahedra that share  a cornercorner with one O(2)LiFe2Ni tetrahedra,  a cornercorner with one O(7)LiFe2Ni tetrahedra, corners with two equivalent O(4)LiFe3 tetrahedra, corners with two equivalent O(8)LiFe2Ni trigonal pyramids,  an edgeedge with one O(2)LiFe2Ni tetrahedra, and  an edgeedge with one O(7)LiFe2Ni tetrahedra. In the eighth O site, O(7) is bonded to one Li(1), one Fe(2), one Fe(3), and one Ni(1) atom to form distorted OLiFe2Ni tetrahedra that share  a cornercorner with one O(2)LiFe2Ni tetrahedra,  a cornercorner with one O(6)LiFe2Ni tetrahedra, corners with two equivalent O(4)LiFe3 tetrahedra, corners with two equivalent O(8)LiFe2Ni trigonal pyramids,  an edgeedge with one O(2)LiFe2Ni tetrahedra, and  an edgeedge with one O(6)LiFe2Ni tetrahedra.
Li2Fe3NiO8 is Spinel-derived structured and crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(6), and one O(7) atom to form LiO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra, and corners with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-62°. The Li(1)-O(2) bond length is 1.97 Å. The Li(1)-O(3) bond length is 2.05 Å. The Li(1)-O(6) bond length is 1.96 Å. The Li(1)-O(7) bond length is 1.96 Å. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(1), one O(4), one O(5), and one O(8) atom. The Li(2)-O(1) bond length is 1.92 Å. The Li(2)-O(4) bond length is 1.78 Å. The Li(2)-O(5) bond length is 1.92 Å. The Li(2)-O(8) bond length is 1.93 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. The Fe(1)-O(1) bond length is 1.91 Å. The Fe(1)-O(2) bond length is 1.96 Å. The Fe(1)-O(3) bond length is 2.07 Å. The Fe(1)-O(4) bond length is 2.04 Å. The Fe(1)-O(6) bond length is 1.89 Å. The Fe(1)-O(8) bond length is 1.99 Å. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. The Fe(2)-O(2) bond length is 1.95 Å. The Fe(2)-O(3) bond length is 2.07 Å. The Fe(2)-O(4) bond length is 2.04 Å. The Fe(2)-O(5) bond length is 1.92 Å. The Fe(2)-O(7) bond length is 1.90 Å. The Fe(2)-O(8) bond length is 1.97 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 55°. The Fe(3)-O(1) bond length is 2.06 Å. The Fe(3)-O(3) bond length is 1.84 Å. The Fe(3)-O(4) bond length is 1.85 Å. The Fe(3)-O(5) bond length is 2.03 Å. The Fe(3)-O(6) bond length is 2.05 Å. The Fe(3)-O(7) bond length is 2.02 Å. Ni(1) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form NiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-55°. The Ni(1)-O(1) bond length is 2.08 Å. The Ni(1)-O(2) bond length is 2.12 Å. The Ni(1)-O(5) bond length is 2.09 Å. The Ni(1)-O(6) bond length is 2.12 Å. The Ni(1)-O(7) bond length is 2.13 Å. The Ni(1)-O(8) bond length is 2.09 Å. There are eight inequivalent O sites. In the first O site, O(8) is bonded to one Li(2), one Fe(1), one Fe(2), and one Ni(1) atom to form distorted OLiFe2Ni trigonal pyramids that share  a cornercorner with one O(4)LiFe3 tetrahedra, corners with two equivalent O(6)LiFe2Ni tetrahedra, corners with two equivalent O(7)LiFe2Ni tetrahedra, corners with three equivalent O(2)LiFe2Ni tetrahedra, and  an edgeedge with one O(4)LiFe3 tetrahedra. In the second O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(1), one Fe(3), and one Ni(1) atom. In the third O site, O(2) is bonded to one Li(1), one Fe(1), one Fe(2), and one Ni(1) atom to form distorted OLiFe2Ni tetrahedra that share  a cornercorner with one O(6)LiFe2Ni tetrahedra,  a cornercorner with one O(7)LiFe2Ni tetrahedra, corners with two equivalent O(4)LiFe3 tetrahedra, corners with three equivalent O(8)LiFe2Ni trigonal pyramids,  an edgeedge with one O(6)LiFe2Ni tetrahedra, and  an edgeedge with one O(7)LiFe2Ni tetrahedra. In the fourth O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one Fe(3) atom. In the fifth O site, O(4) is bonded to one Li(2), one Fe(1), one Fe(2), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing OLiFe3 tetrahedra. In the sixth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(2), one Fe(3), and one Ni(1) atom. In the seventh O site, O(6) is bonded to one Li(1), one Fe(1), one Fe(3), and one Ni(1) atom to form distorted OLiFe2Ni tetrahedra that share  a cornercorner with one O(2)LiFe2Ni tetrahedra,  a cornercorner with one O(7)LiFe2Ni tetrahedra, corners with two equivalent O(4)LiFe3 tetrahedra, corners with two equivalent O(8)LiFe2Ni trigonal pyramids,  an edgeedge with one O(2)LiFe2Ni tetrahedra, and  an edgeedge with one O(7)LiFe2Ni tetrahedra. In the eighth O site, O(7) is bonded to one Li(1), one Fe(2), one Fe(3), and one Ni(1) atom to form distorted OLiFe2Ni tetrahedra that share  a cornercorner with one O(2)LiFe2Ni tetrahedra,  a cornercorner with one O(6)LiFe2Ni tetrahedra, corners with two equivalent O(4)LiFe3 tetrahedra, corners with two equivalent O(8)LiFe2Ni trigonal pyramids,  an edgeedge with one O(2)LiFe2Ni tetrahedra, and  an edgeedge with one O(6)LiFe2Ni tetrahedra.