Li8(FeO2)5 crystallizes in the triclinic P-1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(7), and two equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. In the second Li site, Li(2) is bonded to one O(4), one O(8), and two equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. In the third Li site, Li(3) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. In the fourth Li site, Li(4) is bonded to one O(2), one O(5), one O(6), and one O(8) atom to form a mixture of distorted corner and edge-sharing LiO4 tetrahedra. In the fifth Li site, Li(5) is bonded to one O(3), one O(4), one O(8), and one O(9) atom to form a mixture of distorted corner and edge-sharing LiO4 tetrahedra. In the sixth Li site, Li(6) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(3), one O(4), and one O(7) atom. In the seventh Li site, Li(7) is bonded to one O(5), one O(8), and two equivalent O(9) atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. In the eighth Li site, Li(8) is bonded to one O(6), one O(7), and two equivalent O(10) atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a square co-planar geometry to two equivalent O(10) and two equivalent O(6) atoms. In the second Fe site, Fe(2) is bonded in a square co-planar geometry to two equivalent O(5) and two equivalent O(9) atoms. In the third Fe site, Fe(3) is bonded in a rectangular see-saw-like geometry to one O(2), one O(3), one O(4), and one O(8) atom. In the fourth Fe site, Fe(4) is bonded in a rectangular see-saw-like geometry to one O(1), one O(3), one O(4), and one O(7) atom. In the fifth Fe site, Fe(5) is bonded in a rectangular see-saw-like geometry to one O(1), one O(5), one O(7), and one O(9) atom. In the sixth Fe site, Fe(6) is bonded in a rectangular see-saw-like geometry to one O(10), one O(2), one O(6), and one O(8) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(1), one Fe(4), and one Fe(5) atom to form OLi3Fe2 trigonal bipyramids that share  a cornercorner with one O(7)Li4Fe2 octahedra,  a cornercorner with one O(4)Li3Fe2 square pyramid,  a cornercorner with one O(3)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(6)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(9)Li3Fe2 trigonal bipyramid, corners with two equivalent O(5)Li3Fe2 trigonal bipyramids, edges with two equivalent O(7)Li4Fe2 octahedra,  an edgeedge with one O(1)Li3Fe2 trigonal bipyramid, and  an edgeedge with one O(3)Li3Fe2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. In the second O site, O(2) is bonded to one Li(4), two equivalent Li(2), one Fe(3), and one Fe(6) atom to form OLi3Fe2 trigonal bipyramids that share  a cornercorner with one O(8)Li4Fe2 octahedra,  a cornercorner with one O(4)Li3Fe2 square pyramid,  a cornercorner with one O(10)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(3)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(5)Li3Fe2 trigonal bipyramid, corners with two equivalent O(6)Li3Fe2 trigonal bipyramids, edges with two equivalent O(8)Li4Fe2 octahedra,  an edgeedge with one O(4)Li3Fe2 square pyramid, and  an edgeedge with one O(2)Li3Fe2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. In the third O site, O(3) is bonded to one Li(1), one Li(5), one Li(6), one Fe(3), and one Fe(4) atom to form distorted OLi3Fe2 trigonal bipyramids that share  a cornercorner with one O(7)Li4Fe2 octahedra,  a cornercorner with one O(1)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(10)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(2)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(9)Li3Fe2 trigonal bipyramid,  an edgeedge with one O(7)Li4Fe2 octahedra,  an edgeedge with one O(8)Li4Fe2 octahedra, edges with two equivalent O(4)Li3Fe2 square pyramids, and  an edgeedge with one O(1)Li3Fe2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 15°. In the fourth O site, O(4) is bonded to one Li(2), one Li(5), one Li(6), one Fe(3), and one Fe(4) atom to form distorted OLi3Fe2 square pyramids that share  a cornercorner with one O(8)Li4Fe2 octahedra,  a cornercorner with one O(1)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(10)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(2)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(9)Li3Fe2 trigonal bipyramid,  an edgeedge with one O(7)Li4Fe2 octahedra,  an edgeedge with one O(8)Li4Fe2 octahedra,  an edgeedge with one O(2)Li3Fe2 trigonal bipyramid, and edges with two equivalent O(3)Li3Fe2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. In the fifth O site, O(5) is bonded to one Li(3), one Li(4), one Li(7), one Fe(2), and one Fe(5) atom to form distorted OLi3Fe2 trigonal bipyramids that share  a cornercorner with one O(2)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(5)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(9)Li3Fe2 trigonal bipyramid, corners with two equivalent O(1)Li3Fe2 trigonal bipyramids,  an edgeedge with one O(7)Li4Fe2 octahedra,  an edgeedge with one O(8)Li4Fe2 octahedra,  an edgeedge with one O(6)Li3Fe2 trigonal bipyramid, and edges with two equivalent O(9)Li3Fe2 trigonal bipyramids. In the sixth O site, O(6) is bonded to one Li(3), one Li(4), one Li(8), one Fe(1), and one Fe(6) atom to form distorted OLi3Fe2 trigonal bipyramids that share  a cornercorner with one O(1)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(10)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(6)Li3Fe2 trigonal bipyramid, corners with two equivalent O(2)Li3Fe2 trigonal bipyramids,  an edgeedge with one O(7)Li4Fe2 octahedra,  an edgeedge with one O(8)Li4Fe2 octahedra,  an edgeedge with one O(5)Li3Fe2 trigonal bipyramid, and edges with two equivalent O(10)Li3Fe2 trigonal bipyramids. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Li(6), one Li(8), one Fe(4), and one Fe(5) atom to form a mixture of distorted corner and edge-sharing OLi4Fe2 octahedra. In the eighth O site, O(8) is bonded to one Li(2), one Li(4), one Li(5), one Li(7), one Fe(3), and one Fe(6) atom to form a mixture of distorted corner and edge-sharing OLi4Fe2 octahedra. In the ninth O site, O(9) is bonded to one Li(5), two equivalent Li(7), one Fe(2), and one Fe(5) atom to form OLi3Fe2 trigonal bipyramids that share  a cornercorner with one O(7)Li4Fe2 octahedra,  a cornercorner with one O(8)Li4Fe2 octahedra,  a cornercorner with one O(4)Li3Fe2 square pyramid,  a cornercorner with one O(1)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(3)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(5)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(9)Li3Fe2 trigonal bipyramid,  an edgeedge with one O(8)Li4Fe2 octahedra,  an edgeedge with one O(9)Li3Fe2 trigonal bipyramid, and edges with two equivalent O(5)Li3Fe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 3-52°. In the tenth O site, O(10) is bonded to one Li(6), two equivalent Li(8), one Fe(1), and one Fe(6) atom to form OLi3Fe2 trigonal bipyramids that share  a cornercorner with one O(7)Li4Fe2 octahedra,  a cornercorner with one O(8)Li4Fe2 octahedra,  a cornercorner with one O(4)Li3Fe2 square pyramid,  a cornercorner with one O(10)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(2)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(3)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(6)Li3Fe2 trigonal bipyramid,  an edgeedge with one O(7)Li4Fe2 octahedra,  an edgeedge with one O(10)Li3Fe2 trigonal bipyramid, and edges with two equivalent O(6)Li3Fe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 7-54°.
Li8(FeO2)5 crystallizes in the triclinic P-1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(7), and two equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. The Li(1)-O(3) bond length is 1.95 Å. The Li(1)-O(7) bond length is 2.06 Å. There is one shorter (1.91 Å) and one longer (2.03 Å) Li(1)-O(1) bond length. In the second Li site, Li(2) is bonded to one O(4), one O(8), and two equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. The Li(2)-O(4) bond length is 2.03 Å. The Li(2)-O(8) bond length is 2.03 Å. There is one shorter (1.93 Å) and one longer (2.03 Å) Li(2)-O(2) bond length. In the third Li site, Li(3) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. The Li(3)-O(1) bond length is 1.99 Å. The Li(3)-O(5) bond length is 1.98 Å. The Li(3)-O(6) bond length is 1.98 Å. The Li(3)-O(7) bond length is 2.09 Å. In the fourth Li site, Li(4) is bonded to one O(2), one O(5), one O(6), and one O(8) atom to form a mixture of distorted corner and edge-sharing LiO4 tetrahedra. The Li(4)-O(2) bond length is 1.92 Å. The Li(4)-O(5) bond length is 2.01 Å. The Li(4)-O(6) bond length is 2.05 Å. The Li(4)-O(8) bond length is 2.02 Å. In the fifth Li site, Li(5) is bonded to one O(3), one O(4), one O(8), and one O(9) atom to form a mixture of distorted corner and edge-sharing LiO4 tetrahedra. The Li(5)-O(3) bond length is 2.03 Å. The Li(5)-O(4) bond length is 1.93 Å. The Li(5)-O(8) bond length is 2.01 Å. The Li(5)-O(9) bond length is 1.93 Å. In the sixth Li site, Li(6) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(3), one O(4), and one O(7) atom. The Li(6)-O(10) bond length is 1.94 Å. The Li(6)-O(3) bond length is 1.94 Å. The Li(6)-O(4) bond length is 2.00 Å. The Li(6)-O(7) bond length is 2.05 Å. In the seventh Li site, Li(7) is bonded to one O(5), one O(8), and two equivalent O(9) atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. The Li(7)-O(5) bond length is 1.96 Å. The Li(7)-O(8) bond length is 1.99 Å. There is one shorter (1.93 Å) and one longer (2.02 Å) Li(7)-O(9) bond length. In the eighth Li site, Li(8) is bonded to one O(6), one O(7), and two equivalent O(10) atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. The Li(8)-O(6) bond length is 1.96 Å. The Li(8)-O(7) bond length is 2.01 Å. There is one shorter (1.94 Å) and one longer (1.99 Å) Li(8)-O(10) bond length. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a square co-planar geometry to two equivalent O(10) and two equivalent O(6) atoms. Both Fe(1)-O(10) bond lengths are 1.88 Å. Both Fe(1)-O(6) bond lengths are 1.90 Å. In the second Fe site, Fe(2) is bonded in a square co-planar geometry to two equivalent O(5) and two equivalent O(9) atoms. Both Fe(2)-O(5) bond lengths are 1.98 Å. Both Fe(2)-O(9) bond lengths are 1.95 Å. In the third Fe site, Fe(3) is bonded in a rectangular see-saw-like geometry to one O(2), one O(3), one O(4), and one O(8) atom. The Fe(3)-O(2) bond length is 1.98 Å. The Fe(3)-O(3) bond length is 2.02 Å. The Fe(3)-O(4) bond length is 2.05 Å. The Fe(3)-O(8) bond length is 2.04 Å. In the fourth Fe site, Fe(4) is bonded in a rectangular see-saw-like geometry to one O(1), one O(3), one O(4), and one O(7) atom. The Fe(4)-O(1) bond length is 1.95 Å. The Fe(4)-O(3) bond length is 1.94 Å. The Fe(4)-O(4) bond length is 1.91 Å. The Fe(4)-O(7) bond length is 1.99 Å. In the fifth Fe site, Fe(5) is bonded in a rectangular see-saw-like geometry to one O(1), one O(5), one O(7), and one O(9) atom. The Fe(5)-O(1) bond length is 2.02 Å. The Fe(5)-O(5) bond length is 2.01 Å. The Fe(5)-O(7) bond length is 2.07 Å. The Fe(5)-O(9) bond length is 2.03 Å. In the sixth Fe site, Fe(6) is bonded in a rectangular see-saw-like geometry to one O(10), one O(2), one O(6), and one O(8) atom. The Fe(6)-O(10) bond length is 2.05 Å. The Fe(6)-O(2) bond length is 2.00 Å. The Fe(6)-O(6) bond length is 2.05 Å. The Fe(6)-O(8) bond length is 2.05 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(1), one Fe(4), and one Fe(5) atom to form OLi3Fe2 trigonal bipyramids that share  a cornercorner with one O(7)Li4Fe2 octahedra,  a cornercorner with one O(4)Li3Fe2 square pyramid,  a cornercorner with one O(3)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(6)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(9)Li3Fe2 trigonal bipyramid, corners with two equivalent O(5)Li3Fe2 trigonal bipyramids, edges with two equivalent O(7)Li4Fe2 octahedra,  an edgeedge with one O(1)Li3Fe2 trigonal bipyramid, and  an edgeedge with one O(3)Li3Fe2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. In the second O site, O(2) is bonded to one Li(4), two equivalent Li(2), one Fe(3), and one Fe(6) atom to form OLi3Fe2 trigonal bipyramids that share  a cornercorner with one O(8)Li4Fe2 octahedra,  a cornercorner with one O(4)Li3Fe2 square pyramid,  a cornercorner with one O(10)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(3)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(5)Li3Fe2 trigonal bipyramid, corners with two equivalent O(6)Li3Fe2 trigonal bipyramids, edges with two equivalent O(8)Li4Fe2 octahedra,  an edgeedge with one O(4)Li3Fe2 square pyramid, and  an edgeedge with one O(2)Li3Fe2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. In the third O site, O(3) is bonded to one Li(1), one Li(5), one Li(6), one Fe(3), and one Fe(4) atom to form distorted OLi3Fe2 trigonal bipyramids that share  a cornercorner with one O(7)Li4Fe2 octahedra,  a cornercorner with one O(1)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(10)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(2)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(9)Li3Fe2 trigonal bipyramid,  an edgeedge with one O(7)Li4Fe2 octahedra,  an edgeedge with one O(8)Li4Fe2 octahedra, edges with two equivalent O(4)Li3Fe2 square pyramids, and  an edgeedge with one O(1)Li3Fe2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 15°. In the fourth O site, O(4) is bonded to one Li(2), one Li(5), one Li(6), one Fe(3), and one Fe(4) atom to form distorted OLi3Fe2 square pyramids that share  a cornercorner with one O(8)Li4Fe2 octahedra,  a cornercorner with one O(1)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(10)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(2)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(9)Li3Fe2 trigonal bipyramid,  an edgeedge with one O(7)Li4Fe2 octahedra,  an edgeedge with one O(8)Li4Fe2 octahedra,  an edgeedge with one O(2)Li3Fe2 trigonal bipyramid, and edges with two equivalent O(3)Li3Fe2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. In the fifth O site, O(5) is bonded to one Li(3), one Li(4), one Li(7), one Fe(2), and one Fe(5) atom to form distorted OLi3Fe2 trigonal bipyramids that share  a cornercorner with one O(2)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(5)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(9)Li3Fe2 trigonal bipyramid, corners with two equivalent O(1)Li3Fe2 trigonal bipyramids,  an edgeedge with one O(7)Li4Fe2 octahedra,  an edgeedge with one O(8)Li4Fe2 octahedra,  an edgeedge with one O(6)Li3Fe2 trigonal bipyramid, and edges with two equivalent O(9)Li3Fe2 trigonal bipyramids. In the sixth O site, O(6) is bonded to one Li(3), one Li(4), one Li(8), one Fe(1), and one Fe(6) atom to form distorted OLi3Fe2 trigonal bipyramids that share  a cornercorner with one O(1)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(10)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(6)Li3Fe2 trigonal bipyramid, corners with two equivalent O(2)Li3Fe2 trigonal bipyramids,  an edgeedge with one O(7)Li4Fe2 octahedra,  an edgeedge with one O(8)Li4Fe2 octahedra,  an edgeedge with one O(5)Li3Fe2 trigonal bipyramid, and edges with two equivalent O(10)Li3Fe2 trigonal bipyramids. In the seventh O site, O(7) is bonded to one Li(1), one Li(3), one Li(6), one Li(8), one Fe(4), and one Fe(5) atom to form a mixture of distorted corner and edge-sharing OLi4Fe2 octahedra. In the eighth O site, O(8) is bonded to one Li(2), one Li(4), one Li(5), one Li(7), one Fe(3), and one Fe(6) atom to form a mixture of distorted corner and edge-sharing OLi4Fe2 octahedra. In the ninth O site, O(9) is bonded to one Li(5), two equivalent Li(7), one Fe(2), and one Fe(5) atom to form OLi3Fe2 trigonal bipyramids that share  a cornercorner with one O(7)Li4Fe2 octahedra,  a cornercorner with one O(8)Li4Fe2 octahedra,  a cornercorner with one O(4)Li3Fe2 square pyramid,  a cornercorner with one O(1)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(3)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(5)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(9)Li3Fe2 trigonal bipyramid,  an edgeedge with one O(8)Li4Fe2 octahedra,  an edgeedge with one O(9)Li3Fe2 trigonal bipyramid, and edges with two equivalent O(5)Li3Fe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 3-52°. In the tenth O site, O(10) is bonded to one Li(6), two equivalent Li(8), one Fe(1), and one Fe(6) atom to form OLi3Fe2 trigonal bipyramids that share  a cornercorner with one O(7)Li4Fe2 octahedra,  a cornercorner with one O(8)Li4Fe2 octahedra,  a cornercorner with one O(4)Li3Fe2 square pyramid,  a cornercorner with one O(10)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(2)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(3)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(6)Li3Fe2 trigonal bipyramid,  an edgeedge with one O(7)Li4Fe2 octahedra,  an edgeedge with one O(10)Li3Fe2 trigonal bipyramid, and edges with two equivalent O(6)Li3Fe2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 7-54°.