Li5FeNi3O8 crystallizes in the monoclinic Cc space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form LiO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom. In the fourth Li site, Li(4) is bonded to one O(1), one O(3), one O(7), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and  an edgeedge with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-62°. In the fifth Li site, Li(5) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(6), one O(7), and one O(8) atom. Fe(1) is bonded to one O(1), one O(2), one O(3), 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 two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, and  a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-52°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) 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 NiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and  an edgeedge with one Li(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the second Ni site, Ni(2) 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 NiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and  an edgeedge with one Li(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-48°. In the third Ni site, Ni(3) is bonded to one O(1), one O(4), 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,  a cornercorner with one Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and  an edgeedge with one Li(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-49°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 7-coordinate geometry to one Li(2), one Li(3), one Li(4), one Li(5), one Fe(1), one Ni(2), and one Ni(3) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(5), one Fe(1), one Ni(1), and one Ni(2) atom to form OLi3FeNi2 octahedra that share edges with two equivalent O(5)Li3FeNi2 octahedra, edges with two equivalent O(6)Li3FeNi2 octahedra, and edges with two equivalent O(4)Li3Ni3 pentagonal pyramids. In the third O site, O(3) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), one Fe(1), one Ni(1), and one Ni(2) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Li(5), one Ni(1), one Ni(2), and one Ni(3) atom to form distorted edge-sharing OLi3Ni3 pentagonal pyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), one Ni(1), and one Ni(3) atom to form OLi3FeNi2 octahedra that share edges with two equivalent O(2)Li3FeNi2 octahedra, edges with two equivalent O(6)Li3FeNi2 octahedra, and edges with two equivalent O(4)Li3Ni3 pentagonal pyramids. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Li(5), one Fe(1), one Ni(2), and one Ni(3) atom to form OLi3FeNi2 octahedra that share edges with two equivalent O(2)Li3FeNi2 octahedra, edges with two equivalent O(5)Li3FeNi2 octahedra, and edges with two equivalent O(4)Li3Ni3 pentagonal pyramids. In the seventh O site, O(7) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), one Li(4), one Li(5), one Fe(1), one Ni(1), and one Ni(3) atom. In the eighth O site, O(8) is bonded in a 7-coordinate geometry to one Li(1), one Li(3), one Li(4), one Li(5), one Ni(1), one Ni(2), and one Ni(3) atom.
Li5FeNi3O8 crystallizes in the monoclinic Cc space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom. The Li(1)-O(2) bond length is 1.95 Å. The Li(1)-O(3) bond length is 2.46 Å. The Li(1)-O(4) bond length is 2.10 Å. The Li(1)-O(5) bond length is 1.95 Å. The Li(1)-O(7) bond length is 2.30 Å. The Li(1)-O(8) bond length is 2.25 Å. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form LiO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. The Li(2)-O(1) bond length is 2.15 Å. The Li(2)-O(2) bond length is 2.13 Å. The Li(2)-O(3) bond length is 2.20 Å. The Li(2)-O(5) bond length is 2.19 Å. The Li(2)-O(6) bond length is 2.08 Å. The Li(2)-O(7) bond length is 2.14 Å. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom. The Li(3)-O(1) bond length is 2.36 Å. The Li(3)-O(3) bond length is 2.25 Å. The Li(3)-O(4) bond length is 2.03 Å. The Li(3)-O(5) bond length is 1.96 Å. The Li(3)-O(6) bond length is 1.95 Å. The Li(3)-O(8) bond length is 2.46 Å. In the fourth Li site, Li(4) is bonded to one O(1), one O(3), one O(7), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and  an edgeedge with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-62°. The Li(4)-O(1) bond length is 1.87 Å. The Li(4)-O(3) bond length is 1.87 Å. The Li(4)-O(7) bond length is 1.86 Å. The Li(4)-O(8) bond length is 1.91 Å. In the fifth Li site, Li(5) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(6), one O(7), and one O(8) atom. The Li(5)-O(1) bond length is 2.37 Å. The Li(5)-O(2) bond length is 1.98 Å. The Li(5)-O(4) bond length is 2.06 Å. The Li(5)-O(6) bond length is 1.95 Å. The Li(5)-O(7) bond length is 2.25 Å. The Li(5)-O(8) bond length is 2.40 Å. Fe(1) is bonded to one O(1), one O(2), one O(3), 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 two equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, and  a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-52°. The Fe(1)-O(1) bond length is 2.02 Å. The Fe(1)-O(2) bond length is 2.07 Å. The Fe(1)-O(3) bond length is 2.07 Å. The Fe(1)-O(5) bond length is 2.03 Å. The Fe(1)-O(6) bond length is 2.02 Å. The Fe(1)-O(7) bond length is 2.12 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) 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 NiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and  an edgeedge with one Li(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-52°. The Ni(1)-O(2) bond length is 2.09 Å. The Ni(1)-O(3) bond length is 2.14 Å. The Ni(1)-O(4) bond length is 2.02 Å. The Ni(1)-O(5) bond length is 2.08 Å. The Ni(1)-O(7) bond length is 2.15 Å. The Ni(1)-O(8) bond length is 2.03 Å. In the second Ni site, Ni(2) 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 NiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and  an edgeedge with one Li(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-48°. The Ni(2)-O(1) bond length is 2.18 Å. The Ni(2)-O(2) bond length is 2.02 Å. The Ni(2)-O(3) bond length is 2.05 Å. The Ni(2)-O(4) bond length is 1.99 Å. The Ni(2)-O(6) bond length is 2.09 Å. The Ni(2)-O(8) bond length is 1.98 Å. In the third Ni site, Ni(3) is bonded to one O(1), one O(4), 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,  a cornercorner with one Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and  an edgeedge with one Li(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-49°. The Ni(3)-O(1) bond length is 2.10 Å. The Ni(3)-O(4) bond length is 2.04 Å. The Ni(3)-O(5) bond length is 2.04 Å. The Ni(3)-O(6) bond length is 2.06 Å. The Ni(3)-O(7) bond length is 2.09 Å. The Ni(3)-O(8) bond length is 2.04 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 7-coordinate geometry to one Li(2), one Li(3), one Li(4), one Li(5), one Fe(1), one Ni(2), and one Ni(3) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(5), one Fe(1), one Ni(1), and one Ni(2) atom to form OLi3FeNi2 octahedra that share edges with two equivalent O(5)Li3FeNi2 octahedra, edges with two equivalent O(6)Li3FeNi2 octahedra, and edges with two equivalent O(4)Li3Ni3 pentagonal pyramids. In the third O site, O(3) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), one Fe(1), one Ni(1), and one Ni(2) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Li(5), one Ni(1), one Ni(2), and one Ni(3) atom to form distorted edge-sharing OLi3Ni3 pentagonal pyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), one Ni(1), and one Ni(3) atom to form OLi3FeNi2 octahedra that share edges with two equivalent O(2)Li3FeNi2 octahedra, edges with two equivalent O(6)Li3FeNi2 octahedra, and edges with two equivalent O(4)Li3Ni3 pentagonal pyramids. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Li(5), one Fe(1), one Ni(2), and one Ni(3) atom to form OLi3FeNi2 octahedra that share edges with two equivalent O(2)Li3FeNi2 octahedra, edges with two equivalent O(5)Li3FeNi2 octahedra, and edges with two equivalent O(4)Li3Ni3 pentagonal pyramids. In the seventh O site, O(7) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), one Li(4), one Li(5), one Fe(1), one Ni(1), and one Ni(3) atom. In the eighth O site, O(8) is bonded in a 7-coordinate geometry to one Li(1), one Li(3), one Li(4), one Li(5), one Ni(1), one Ni(2), and one Ni(3) atom.