Li13(FeO6)2 crystallizes in the triclinic P1 space group. There are thirteen inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(4), and one O(6) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(7)O4 tetrahedra, corners with two equivalent Li(8)O5 trigonal bipyramids, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-58°. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(2), one O(4), and one O(5) atom. In the third Li site, Li(3) is bonded to one O(12), one O(3), one O(5), and one O(6) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(7)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Li(12)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 28-57°. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(5), and one O(8) atom. In the fifth Li site, Li(5) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), one O(5), and one O(9) atom. In the sixth Li site, Li(6) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one O(6), and one O(7) atom. In the seventh Li site, Li(7) is bonded to one O(10), one O(12), one O(6), and one O(7) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(8)O5 trigonal bipyramids,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Li(12)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 27-58°. In the eighth Li site, Li(8) is bonded to one O(10), one O(11), one O(4), one O(7), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one Li(12)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(7)O4 tetrahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-54°. In the ninth Li site, Li(9) is bonded in a 5-coordinate geometry to one O(11), one O(12), one O(5), one O(8), and one O(9) atom. In the tenth Li site, Li(10) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(11), one O(7), and one O(8) atom. In the eleventh Li site, Li(11) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(2), one O(8), and one O(9) atom. In the twelfth Li site, Li(12) is bonded to one O(12), one O(3), one O(7), and one O(9) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Li(8)O5 trigonal bipyramid,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Li(3)O4 tetrahedra, and  an edgeedge with one Li(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-54°. In the thirteenth Li site, Li(13) is bonded in a 3-coordinate geometry to one O(10), one O(12), one O(6), and one O(9) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(3), one O(4), one O(6), one O(7), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(12)O4 tetrahedra,  a cornercorner with one Li(7)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(12)O4 tetrahedra,  an edgeedge with one Li(7)O4 tetrahedra, and  a faceface with one Li(8)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(1), one O(11), one O(12), one O(2), one O(5), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(12)O4 tetrahedra,  a cornercorner with one Li(7)O4 tetrahedra, corners with two equivalent Li(8)O5 trigonal bipyramids, and  an edgeedge with one Li(3)O4 tetrahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(1), one Li(10), one Li(2), one Li(4), one Li(6), and one Fe(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(11), one Li(2), one Li(4), one Li(5), and one Fe(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(12), one Li(3), one Li(5), one Li(6), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(4), one Li(6), one Li(8), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(2), one Li(3), one Li(4), one Li(5), one Li(9), and one Fe(2) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Li(1), one Li(13), one Li(3), one Li(6), one Li(7), and one Fe(1) atom. In the seventh O site, O(7) is bonded to one Li(10), one Li(12), one Li(6), one Li(7), one Li(8), and one Fe(1) atom to form distorted edge-sharing OLi5Fe pentagonal pyramids. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Li(10), one Li(11), one Li(4), one Li(8), one Li(9), and one Fe(2) atom. In the ninth O site, O(9) is bonded in a 6-coordinate geometry to one Li(11), one Li(12), one Li(13), one Li(5), one Li(9), and one Fe(1) atom. In the tenth O site, O(10) is bonded in a 6-coordinate geometry to one Li(1), one Li(10), one Li(13), one Li(7), one Li(8), and one Fe(1) atom. In the eleventh O site, O(11) is bonded to one Li(10), one Li(11), one Li(2), one Li(8), one Li(9), and one Fe(2) atom to form distorted edge-sharing OLi5Fe pentagonal pyramids. In the twelfth O site, O(12) is bonded in a 6-coordinate geometry to one Li(12), one Li(13), one Li(3), one Li(7), one Li(9), and one Fe(2) atom.
Li13(FeO6)2 crystallizes in the triclinic P1 space group. There are thirteen inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(4), and one O(6) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(7)O4 tetrahedra, corners with two equivalent Li(8)O5 trigonal bipyramids, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-58°. The Li(1)-O(1) bond length is 1.94 Å. The Li(1)-O(10) bond length is 1.99 Å. The Li(1)-O(4) bond length is 1.90 Å. The Li(1)-O(6) bond length is 2.02 Å. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(11), one O(2), one O(4), and one O(5) atom. The Li(2)-O(1) bond length is 2.31 Å. The Li(2)-O(11) bond length is 2.00 Å. The Li(2)-O(2) bond length is 2.17 Å. The Li(2)-O(4) bond length is 1.93 Å. The Li(2)-O(5) bond length is 1.97 Å. In the third Li site, Li(3) is bonded to one O(12), one O(3), one O(5), and one O(6) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(7)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Li(12)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 28-57°. The Li(3)-O(12) bond length is 1.98 Å. The Li(3)-O(3) bond length is 1.95 Å. The Li(3)-O(5) bond length is 1.89 Å. The Li(3)-O(6) bond length is 1.93 Å. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(5), and one O(8) atom. The Li(4)-O(1) bond length is 1.98 Å. The Li(4)-O(2) bond length is 2.00 Å. The Li(4)-O(4) bond length is 2.13 Å. The Li(4)-O(5) bond length is 2.40 Å. The Li(4)-O(8) bond length is 1.91 Å. In the fifth Li site, Li(5) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), one O(5), and one O(9) atom. The Li(5)-O(2) bond length is 1.92 Å. The Li(5)-O(3) bond length is 2.00 Å. The Li(5)-O(5) bond length is 2.05 Å. The Li(5)-O(9) bond length is 1.95 Å. In the sixth Li site, Li(6) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one O(6), and one O(7) atom. The Li(6)-O(1) bond length is 1.92 Å. The Li(6)-O(3) bond length is 2.02 Å. The Li(6)-O(4) bond length is 2.35 Å. The Li(6)-O(6) bond length is 2.22 Å. The Li(6)-O(7) bond length is 1.99 Å. In the seventh Li site, Li(7) is bonded to one O(10), one O(12), one O(6), and one O(7) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(8)O5 trigonal bipyramids,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Li(12)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 27-58°. The Li(7)-O(10) bond length is 1.98 Å. The Li(7)-O(12) bond length is 2.01 Å. The Li(7)-O(6) bond length is 1.93 Å. The Li(7)-O(7) bond length is 1.98 Å. In the eighth Li site, Li(8) is bonded to one O(10), one O(11), one O(4), one O(7), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one Li(12)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(7)O4 tetrahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-54°. The Li(8)-O(10) bond length is 2.06 Å. The Li(8)-O(11) bond length is 2.00 Å. The Li(8)-O(4) bond length is 1.96 Å. The Li(8)-O(7) bond length is 2.27 Å. The Li(8)-O(8) bond length is 2.22 Å. In the ninth Li site, Li(9) is bonded in a 5-coordinate geometry to one O(11), one O(12), one O(5), one O(8), and one O(9) atom. The Li(9)-O(11) bond length is 1.95 Å. The Li(9)-O(12) bond length is 2.01 Å. The Li(9)-O(5) bond length is 1.92 Å. The Li(9)-O(8) bond length is 2.40 Å. The Li(9)-O(9) bond length is 2.19 Å. In the tenth Li site, Li(10) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(11), one O(7), and one O(8) atom. The Li(10)-O(1) bond length is 2.00 Å. The Li(10)-O(10) bond length is 2.09 Å. The Li(10)-O(11) bond length is 2.41 Å. The Li(10)-O(7) bond length is 1.95 Å. The Li(10)-O(8) bond length is 1.98 Å. In the eleventh Li site, Li(11) is bonded in a distorted rectangular see-saw-like geometry to one O(11), one O(2), one O(8), and one O(9) atom. The Li(11)-O(11) bond length is 1.96 Å. The Li(11)-O(2) bond length is 1.99 Å. The Li(11)-O(8) bond length is 1.92 Å. The Li(11)-O(9) bond length is 1.92 Å. In the twelfth Li site, Li(12) is bonded to one O(12), one O(3), one O(7), and one O(9) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Li(8)O5 trigonal bipyramid,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Li(3)O4 tetrahedra, and  an edgeedge with one Li(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-54°. The Li(12)-O(12) bond length is 1.99 Å. The Li(12)-O(3) bond length is 1.93 Å. The Li(12)-O(7) bond length is 1.93 Å. The Li(12)-O(9) bond length is 1.97 Å. In the thirteenth Li site, Li(13) is bonded in a 3-coordinate geometry to one O(10), one O(12), one O(6), and one O(9) atom. The Li(13)-O(10) bond length is 2.04 Å. The Li(13)-O(12) bond length is 2.03 Å. The Li(13)-O(6) bond length is 2.07 Å. The Li(13)-O(9) bond length is 2.33 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(3), one O(4), one O(6), one O(7), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(12)O4 tetrahedra,  a cornercorner with one Li(7)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(12)O4 tetrahedra,  an edgeedge with one Li(7)O4 tetrahedra, and  a faceface with one Li(8)O5 trigonal bipyramid. The Fe(1)-O(10) bond length is 1.93 Å. The Fe(1)-O(3) bond length is 1.91 Å. The Fe(1)-O(4) bond length is 1.91 Å. The Fe(1)-O(6) bond length is 1.95 Å. The Fe(1)-O(7) bond length is 1.91 Å. The Fe(1)-O(9) bond length is 1.92 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(11), one O(12), one O(2), one O(5), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(12)O4 tetrahedra,  a cornercorner with one Li(7)O4 tetrahedra, corners with two equivalent Li(8)O5 trigonal bipyramids, and  an edgeedge with one Li(3)O4 tetrahedra. The Fe(2)-O(1) bond length is 1.90 Å. The Fe(2)-O(11) bond length is 1.91 Å. The Fe(2)-O(12) bond length is 1.95 Å. The Fe(2)-O(2) bond length is 1.90 Å. The Fe(2)-O(5) bond length is 1.91 Å. The Fe(2)-O(8) bond length is 1.88 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(1), one Li(10), one Li(2), one Li(4), one Li(6), and one Fe(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(11), one Li(2), one Li(4), one Li(5), and one Fe(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(12), one Li(3), one Li(5), one Li(6), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(4), one Li(6), one Li(8), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(2), one Li(3), one Li(4), one Li(5), one Li(9), and one Fe(2) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Li(1), one Li(13), one Li(3), one Li(6), one Li(7), and one Fe(1) atom. In the seventh O site, O(7) is bonded to one Li(10), one Li(12), one Li(6), one Li(7), one Li(8), and one Fe(1) atom to form distorted edge-sharing OLi5Fe pentagonal pyramids. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to one Li(10), one Li(11), one Li(4), one Li(8), one Li(9), and one Fe(2) atom. In the ninth O site, O(9) is bonded in a 6-coordinate geometry to one Li(11), one Li(12), one Li(13), one Li(5), one Li(9), and one Fe(1) atom. In the tenth O site, O(10) is bonded in a 6-coordinate geometry to one Li(1), one Li(10), one Li(13), one Li(7), one Li(8), and one Fe(1) atom. In the eleventh O site, O(11) is bonded to one Li(10), one Li(11), one Li(2), one Li(8), one Li(9), and one Fe(2) atom to form distorted edge-sharing OLi5Fe pentagonal pyramids. In the twelfth O site, O(12) is bonded in a 6-coordinate geometry to one Li(12), one Li(13), one Li(3), one Li(7), one Li(9), and one Fe(2) atom.