Li5Fe5O12 crystallizes in the triclinic P1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(2), one O(5), and one O(7) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(3), one O(4), and one O(8) atom. In the third Li site, Li(3) is bonded to one O(1), one O(10), one O(11), one O(2), one O(8), and one O(9) atom to form LiO6 octahedra that share edges with three equivalent Fe(2)O6 octahedra and edges with three equivalent Fe(3)O6 octahedra. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(2), one O(5), and one O(7) atom. In the fifth Li site, Li(5) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(3), one O(4), and one O(8) atom. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form edge-sharing FeO6 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(11), one O(2), one O(8), and one O(9) atom to form FeO6 octahedra that share edges with three equivalent Li(3)O6 octahedra and edges with three equivalent Fe(3)O6 octahedra. In the third Fe site, Fe(3) is bonded to one O(1), one O(10), one O(11), one O(2), one O(8), and one O(9) atom to form FeO6 octahedra that share edges with three equivalent Li(3)O6 octahedra and edges with three equivalent Fe(2)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(12), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form edge-sharing FeO6 octahedra. In the fifth Fe site, Fe(5) is bonded to one O(12), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form edge-sharing FeO6 octahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Li(5), one Fe(2), and one Fe(3) atom to form OLi3Fe2 trigonal bipyramids that share  a cornercorner with one O(10)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(2)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(8)Li3Fe2 trigonal bipyramid, corners with two equivalent O(4)Li2Fe3 trigonal bipyramids,  an edgeedge with one O(3)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(10)Li3Fe2 trigonal bipyramid,  an edgeedge with one O(2)Li3Fe2 trigonal bipyramid, and edges with two equivalent O(8)Li3Fe2 trigonal bipyramids. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Li(4), one Fe(2), and one Fe(3) atom to form 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(8)Li3Fe2 trigonal bipyramid, corners with two equivalent O(7)Li2Fe3 trigonal bipyramids,  an edgeedge with one O(5)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(1)Li3Fe2 trigonal bipyramid,  an edgeedge with one O(8)Li3Fe2 trigonal bipyramid, and edges with two equivalent O(10)Li3Fe2 trigonal bipyramids. In the third O site, O(3) is bonded to one Li(2), one Li(5), one Fe(1), one Fe(4), and one Fe(5) atom to form distorted OLi2Fe3 trigonal bipyramids that share  a cornercorner with one O(4)Li2Fe3 trigonal bipyramid,  a cornercorner with one O(5)Li2Fe3 trigonal bipyramid,  a cornercorner with one O(7)Li2Fe3 trigonal bipyramid, corners with two equivalent O(8)Li3Fe2 trigonal bipyramids,  an edgeedge with one O(5)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(7)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(1)Li3Fe2 trigonal bipyramid, and edges with two equivalent O(4)Li2Fe3 trigonal bipyramids. In the fourth O site, O(4) is bonded to one Li(2), one Li(5), one Fe(1), one Fe(4), and one Fe(5) atom to form distorted OLi2Fe3 trigonal bipyramids that share  a cornercorner with one O(3)Li2Fe3 trigonal bipyramid,  a cornercorner with one O(5)Li2Fe3 trigonal bipyramid,  a cornercorner with one O(7)Li2Fe3 trigonal bipyramid, corners with two equivalent O(1)Li3Fe2 trigonal bipyramids,  an edgeedge with one O(5)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(7)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(8)Li3Fe2 trigonal bipyramid, and edges with two equivalent O(3)Li2Fe3 trigonal bipyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(4), one Fe(1), one Fe(4), and one Fe(5) atom to form distorted OLi2Fe3 trigonal bipyramids that share  a cornercorner with one O(3)Li2Fe3 trigonal bipyramid,  a cornercorner with one O(4)Li2Fe3 trigonal bipyramid,  a cornercorner with one O(7)Li2Fe3 trigonal bipyramid, corners with two equivalent O(10)Li3Fe2 trigonal bipyramids,  an edgeedge with one O(3)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(4)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(2)Li3Fe2 trigonal bipyramid, and edges with two equivalent O(7)Li2Fe3 trigonal bipyramids. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(4), and one Fe(5) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(4), one Fe(1), one Fe(4), and one Fe(5) atom to form distorted OLi2Fe3 trigonal bipyramids that share  a cornercorner with one O(3)Li2Fe3 trigonal bipyramid,  a cornercorner with one O(4)Li2Fe3 trigonal bipyramid,  a cornercorner with one O(5)Li2Fe3 trigonal bipyramid, corners with two equivalent O(2)Li3Fe2 trigonal bipyramids,  an edgeedge with one O(3)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(4)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(10)Li3Fe2 trigonal bipyramid, and edges with two equivalent O(5)Li2Fe3 trigonal bipyramids. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Li(5), one Fe(2), and one Fe(3) atom to form 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(2)Li3Fe2 trigonal bipyramid, corners with two equivalent O(3)Li2Fe3 trigonal bipyramids,  an edgeedge with one O(4)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(10)Li3Fe2 trigonal bipyramid,  an edgeedge with one O(2)Li3Fe2 trigonal bipyramid, and edges with two equivalent O(1)Li3Fe2 trigonal bipyramids. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Li(3), one Fe(2), and one Fe(3) atom. In the tenth O site, O(10) is bonded to one Li(1), one Li(3), one Li(4), one Fe(2), and one Fe(3) atom to form OLi3Fe2 trigonal bipyramids that share  a cornercorner with one O(1)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(2)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(8)Li3Fe2 trigonal bipyramid, corners with two equivalent O(5)Li2Fe3 trigonal bipyramids,  an edgeedge with one O(7)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(1)Li3Fe2 trigonal bipyramid,  an edgeedge with one O(8)Li3Fe2 trigonal bipyramid, and edges with two equivalent O(2)Li3Fe2 trigonal bipyramids. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Li(3), one Fe(2), and one Fe(3) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(4), and one Fe(5) atom.
Li5Fe5O12 crystallizes in the triclinic P1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(2), one O(5), and one O(7) atom. The Li(1)-O(10) bond length is 2.02 Å. The Li(1)-O(2) bond length is 2.04 Å. The Li(1)-O(5) bond length is 2.14 Å. The Li(1)-O(7) bond length is 2.00 Å. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(3), one O(4), and one O(8) atom. The Li(2)-O(1) bond length is 2.04 Å. The Li(2)-O(3) bond length is 2.13 Å. The Li(2)-O(4) bond length is 2.01 Å. The Li(2)-O(8) bond length is 2.02 Å. In the third Li site, Li(3) is bonded to one O(1), one O(10), one O(11), one O(2), one O(8), and one O(9) atom to form LiO6 octahedra that share edges with three equivalent Fe(2)O6 octahedra and edges with three equivalent Fe(3)O6 octahedra. The Li(3)-O(1) bond length is 2.20 Å. The Li(3)-O(10) bond length is 2.20 Å. The Li(3)-O(11) bond length is 2.12 Å. The Li(3)-O(2) bond length is 2.21 Å. The Li(3)-O(8) bond length is 2.21 Å. The Li(3)-O(9) bond length is 2.13 Å. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(2), one O(5), and one O(7) atom. The Li(4)-O(10) bond length is 2.05 Å. The Li(4)-O(2) bond length is 2.02 Å. The Li(4)-O(5) bond length is 2.06 Å. The Li(4)-O(7) bond length is 2.10 Å. In the fifth Li site, Li(5) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(3), one O(4), and one O(8) atom. The Li(5)-O(1) bond length is 2.02 Å. The Li(5)-O(3) bond length is 2.06 Å. The Li(5)-O(4) bond length is 2.10 Å. The Li(5)-O(8) bond length is 2.06 Å. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form edge-sharing FeO6 octahedra. The Fe(1)-O(12) bond length is 1.90 Å. The Fe(1)-O(3) bond length is 1.93 Å. The Fe(1)-O(4) bond length is 2.11 Å. The Fe(1)-O(5) bond length is 1.93 Å. The Fe(1)-O(6) bond length is 1.90 Å. The Fe(1)-O(7) bond length is 2.11 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(11), one O(2), one O(8), and one O(9) atom to form FeO6 octahedra that share edges with three equivalent Li(3)O6 octahedra and edges with three equivalent Fe(3)O6 octahedra. The Fe(2)-O(1) bond length is 2.03 Å. The Fe(2)-O(10) bond length is 1.92 Å. The Fe(2)-O(11) bond length is 1.90 Å. The Fe(2)-O(2) bond length is 2.03 Å. The Fe(2)-O(8) bond length is 1.92 Å. The Fe(2)-O(9) bond length is 1.90 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(10), one O(11), one O(2), one O(8), and one O(9) atom to form FeO6 octahedra that share edges with three equivalent Li(3)O6 octahedra and edges with three equivalent Fe(2)O6 octahedra. The Fe(3)-O(1) bond length is 1.92 Å. The Fe(3)-O(10) bond length is 2.04 Å. The Fe(3)-O(11) bond length is 1.90 Å. The Fe(3)-O(2) bond length is 1.92 Å. The Fe(3)-O(8) bond length is 2.03 Å. The Fe(3)-O(9) bond length is 1.90 Å. In the fourth Fe site, Fe(4) is bonded to one O(12), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form edge-sharing FeO6 octahedra. The Fe(4)-O(12) bond length is 2.01 Å. The Fe(4)-O(3) bond length is 2.11 Å. The Fe(4)-O(4) bond length is 2.00 Å. The Fe(4)-O(5) bond length is 2.11 Å. The Fe(4)-O(6) bond length is 2.01 Å. The Fe(4)-O(7) bond length is 2.00 Å. In the fifth Fe site, Fe(5) is bonded to one O(12), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form edge-sharing FeO6 octahedra. The Fe(5)-O(12) bond length is 2.02 Å. The Fe(5)-O(3) bond length is 2.10 Å. The Fe(5)-O(4) bond length is 2.04 Å. The Fe(5)-O(5) bond length is 2.10 Å. The Fe(5)-O(6) bond length is 2.01 Å. The Fe(5)-O(7) bond length is 2.04 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Li(5), one Fe(2), and one Fe(3) atom to form OLi3Fe2 trigonal bipyramids that share  a cornercorner with one O(10)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(2)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(8)Li3Fe2 trigonal bipyramid, corners with two equivalent O(4)Li2Fe3 trigonal bipyramids,  an edgeedge with one O(3)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(10)Li3Fe2 trigonal bipyramid,  an edgeedge with one O(2)Li3Fe2 trigonal bipyramid, and edges with two equivalent O(8)Li3Fe2 trigonal bipyramids. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Li(4), one Fe(2), and one Fe(3) atom to form 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(8)Li3Fe2 trigonal bipyramid, corners with two equivalent O(7)Li2Fe3 trigonal bipyramids,  an edgeedge with one O(5)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(1)Li3Fe2 trigonal bipyramid,  an edgeedge with one O(8)Li3Fe2 trigonal bipyramid, and edges with two equivalent O(10)Li3Fe2 trigonal bipyramids. In the third O site, O(3) is bonded to one Li(2), one Li(5), one Fe(1), one Fe(4), and one Fe(5) atom to form distorted OLi2Fe3 trigonal bipyramids that share  a cornercorner with one O(4)Li2Fe3 trigonal bipyramid,  a cornercorner with one O(5)Li2Fe3 trigonal bipyramid,  a cornercorner with one O(7)Li2Fe3 trigonal bipyramid, corners with two equivalent O(8)Li3Fe2 trigonal bipyramids,  an edgeedge with one O(5)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(7)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(1)Li3Fe2 trigonal bipyramid, and edges with two equivalent O(4)Li2Fe3 trigonal bipyramids. In the fourth O site, O(4) is bonded to one Li(2), one Li(5), one Fe(1), one Fe(4), and one Fe(5) atom to form distorted OLi2Fe3 trigonal bipyramids that share  a cornercorner with one O(3)Li2Fe3 trigonal bipyramid,  a cornercorner with one O(5)Li2Fe3 trigonal bipyramid,  a cornercorner with one O(7)Li2Fe3 trigonal bipyramid, corners with two equivalent O(1)Li3Fe2 trigonal bipyramids,  an edgeedge with one O(5)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(7)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(8)Li3Fe2 trigonal bipyramid, and edges with two equivalent O(3)Li2Fe3 trigonal bipyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(4), one Fe(1), one Fe(4), and one Fe(5) atom to form distorted OLi2Fe3 trigonal bipyramids that share  a cornercorner with one O(3)Li2Fe3 trigonal bipyramid,  a cornercorner with one O(4)Li2Fe3 trigonal bipyramid,  a cornercorner with one O(7)Li2Fe3 trigonal bipyramid, corners with two equivalent O(10)Li3Fe2 trigonal bipyramids,  an edgeedge with one O(3)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(4)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(2)Li3Fe2 trigonal bipyramid, and edges with two equivalent O(7)Li2Fe3 trigonal bipyramids. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(4), and one Fe(5) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(4), one Fe(1), one Fe(4), and one Fe(5) atom to form distorted OLi2Fe3 trigonal bipyramids that share  a cornercorner with one O(3)Li2Fe3 trigonal bipyramid,  a cornercorner with one O(4)Li2Fe3 trigonal bipyramid,  a cornercorner with one O(5)Li2Fe3 trigonal bipyramid, corners with two equivalent O(2)Li3Fe2 trigonal bipyramids,  an edgeedge with one O(3)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(4)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(10)Li3Fe2 trigonal bipyramid, and edges with two equivalent O(5)Li2Fe3 trigonal bipyramids. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Li(5), one Fe(2), and one Fe(3) atom to form 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(2)Li3Fe2 trigonal bipyramid, corners with two equivalent O(3)Li2Fe3 trigonal bipyramids,  an edgeedge with one O(4)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(10)Li3Fe2 trigonal bipyramid,  an edgeedge with one O(2)Li3Fe2 trigonal bipyramid, and edges with two equivalent O(1)Li3Fe2 trigonal bipyramids. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Li(3), one Fe(2), and one Fe(3) atom. In the tenth O site, O(10) is bonded to one Li(1), one Li(3), one Li(4), one Fe(2), and one Fe(3) atom to form OLi3Fe2 trigonal bipyramids that share  a cornercorner with one O(1)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(2)Li3Fe2 trigonal bipyramid,  a cornercorner with one O(8)Li3Fe2 trigonal bipyramid, corners with two equivalent O(5)Li2Fe3 trigonal bipyramids,  an edgeedge with one O(7)Li2Fe3 trigonal bipyramid,  an edgeedge with one O(1)Li3Fe2 trigonal bipyramid,  an edgeedge with one O(8)Li3Fe2 trigonal bipyramid, and edges with two equivalent O(2)Li3Fe2 trigonal bipyramids. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Li(3), one Fe(2), and one Fe(3) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(4), and one Fe(5) atom.