Li8FeO6 crystallizes in the orthorhombic Cmc2_1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra,  a cornercorner with one Li(5)O4 trigonal pyramid, corners with three equivalent Li(2)O4 trigonal pyramids, edges with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Li(5)O4 trigonal pyramid, and edges with two equivalent Li(2)O4 trigonal pyramids. In the second Li site, Li(2) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Li(4)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids, corners with three equivalent Li(5)O4 trigonal pyramids,  an edgeedge with one Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O4 tetrahedra, and edges with two equivalent Li(1)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(2), one O(4), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Fe(1)O4 tetrahedra, corners with two equivalent Li(5)O4 trigonal pyramids, corners with four equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Li(4)O4 tetrahedra, and edges with two equivalent Li(1)O4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with six equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 trigonal pyramids, corners with two equivalent Li(5)O4 trigonal pyramids, edges with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Li(5)O4 trigonal pyramid, and edges with two equivalent Li(2)O4 trigonal pyramids. In the fifth Li site, Li(5) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with four equivalent Li(3)O4 tetrahedra, corners with six equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O4 tetrahedra, and edges with two equivalent Li(1)O4 tetrahedra. Fe(1) is bonded to one O(3), one O(4), and two equivalent O(1) atoms to form FeO4 tetrahedra that share corners with two equivalent Li(4)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with six equivalent Li(3)O4 tetrahedra,  an edgeedge with one Li(5)O4 trigonal pyramid, and edges with two equivalent Li(2)O4 trigonal pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), two equivalent Li(3), and one Fe(1) atom to form corner-sharing OLi4Fe trigonal bipyramids. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Li(3), one Li(4), one Li(5), two equivalent Li(1), and two equivalent Li(2) atoms. In the third O site, O(3) is bonded in a 7-coordinate geometry to one Li(4), one Li(5), two equivalent Li(1), two equivalent Li(2), and one Fe(1) atom. In the fourth O site, O(4) is bonded to one Li(4), one Li(5), two equivalent Li(3), and one Fe(1) atom to form corner-sharing OLi4Fe trigonal bipyramids.
Li8FeO6 crystallizes in the orthorhombic Cmc2_1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra,  a cornercorner with one Li(5)O4 trigonal pyramid, corners with three equivalent Li(2)O4 trigonal pyramids, edges with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Li(5)O4 trigonal pyramid, and edges with two equivalent Li(2)O4 trigonal pyramids. The Li(1)-O(1) bond length is 1.97 Å. The Li(1)-O(3) bond length is 2.05 Å. There is one shorter (2.02 Å) and one longer (2.03 Å) Li(1)-O(2) bond length. In the second Li site, Li(2) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Li(4)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(3)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids, corners with three equivalent Li(5)O4 trigonal pyramids,  an edgeedge with one Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O4 tetrahedra, and edges with two equivalent Li(1)O4 tetrahedra. The Li(2)-O(1) bond length is 1.98 Å. The Li(2)-O(3) bond length is 2.22 Å. Both Li(2)-O(2) bond lengths are 1.98 Å. In the third Li site, Li(3) is bonded to one O(2), one O(4), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Fe(1)O4 tetrahedra, corners with two equivalent Li(5)O4 trigonal pyramids, corners with four equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Li(4)O4 tetrahedra, and edges with two equivalent Li(1)O4 tetrahedra. The Li(3)-O(2) bond length is 2.10 Å. The Li(3)-O(4) bond length is 1.96 Å. There is one shorter (1.92 Å) and one longer (2.00 Å) Li(3)-O(1) bond length. In the fourth Li site, Li(4) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with six equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 trigonal pyramids, corners with two equivalent Li(5)O4 trigonal pyramids, edges with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Li(5)O4 trigonal pyramid, and edges with two equivalent Li(2)O4 trigonal pyramids. The Li(4)-O(3) bond length is 2.01 Å. The Li(4)-O(4) bond length is 1.96 Å. Both Li(4)-O(2) bond lengths are 2.01 Å. In the fifth Li site, Li(5) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with four equivalent Li(3)O4 tetrahedra, corners with six equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Li(4)O4 tetrahedra,  an edgeedge with one Fe(1)O4 tetrahedra, and edges with two equivalent Li(1)O4 tetrahedra. The Li(5)-O(3) bond length is 2.21 Å. The Li(5)-O(4) bond length is 2.01 Å. Both Li(5)-O(2) bond lengths are 1.99 Å. Fe(1) is bonded to one O(3), one O(4), and two equivalent O(1) atoms to form FeO4 tetrahedra that share corners with two equivalent Li(4)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with six equivalent Li(3)O4 tetrahedra,  an edgeedge with one Li(5)O4 trigonal pyramid, and edges with two equivalent Li(2)O4 trigonal pyramids. The Fe(1)-O(3) bond length is 1.92 Å. The Fe(1)-O(4) bond length is 1.83 Å. Both Fe(1)-O(1) bond lengths are 1.84 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), two equivalent Li(3), and one Fe(1) atom to form corner-sharing OLi4Fe trigonal bipyramids. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Li(3), one Li(4), one Li(5), two equivalent Li(1), and two equivalent Li(2) atoms. In the third O site, O(3) is bonded in a 7-coordinate geometry to one Li(4), one Li(5), two equivalent Li(1), two equivalent Li(2), and one Fe(1) atom. In the fourth O site, O(4) is bonded to one Li(4), one Li(5), two equivalent Li(3), and one Fe(1) atom to form corner-sharing OLi4Fe trigonal bipyramids.