Li7FeO6 crystallizes in the triclinic P1 space group. There are seven inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Li(5)O4 tetrahedra, corners with three equivalent Li(6)O4 tetrahedra,  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 28-56°. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(4), and one O(5) atom. In the third Li site, Li(3) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Li(7)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(5)O4 tetrahedra, and  an edgeedge with one Li(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 24-52°. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. In the fifth Li site, Li(5) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(6)O4 tetrahedra,  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 30-57°. In the sixth Li site, Li(6) is bonded to one O(2), 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, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(5)O4 tetrahedra,  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 29-55°. In the seventh Li site, Li(7) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Li(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(5)O4 tetrahedra, and  an edgeedge with one Li(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-52°. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, corners with two equivalent Li(7)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(3)O4 tetrahedra,  an edgeedge with one Li(5)O4 tetrahedra,  an edgeedge with one Li(6)O4 tetrahedra, and  an edgeedge with one Li(7)O4 tetrahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), one Li(7), and one Fe(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(4), one Li(5), one Li(6), and one Fe(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), one Li(4), 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(2), one Li(3), one Li(4), one Li(5), one Li(7), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Li(4), one Li(6), one Li(7), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Li(1), one Li(4), one Li(5), one Li(6), one Li(7), and one Fe(1) atom.
Li7FeO6 crystallizes in the triclinic P1 space group. There are seven inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Li(5)O4 tetrahedra, corners with three equivalent Li(6)O4 tetrahedra,  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 28-56°. The Li(1)-O(1) bond length is 2.02 Å. The Li(1)-O(2) bond length is 1.95 Å. The Li(1)-O(3) bond length is 1.99 Å. The Li(1)-O(6) bond length is 1.91 Å. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(4), and one O(5) atom. The Li(2)-O(1) bond length is 1.91 Å. The Li(2)-O(2) bond length is 2.07 Å. The Li(2)-O(4) bond length is 1.94 Å. The Li(2)-O(5) bond length is 1.96 Å. In the third Li site, Li(3) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Li(7)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(5)O4 tetrahedra, and  an edgeedge with one Li(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 24-52°. The Li(3)-O(1) bond length is 1.94 Å. The Li(3)-O(3) bond length is 2.04 Å. The Li(3)-O(4) bond length is 1.95 Å. The Li(3)-O(5) bond length is 1.90 Å. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Li(4)-O(1) bond length is 2.39 Å. The Li(4)-O(2) bond length is 2.04 Å. The Li(4)-O(3) bond length is 2.05 Å. The Li(4)-O(4) bond length is 2.30 Å. The Li(4)-O(5) bond length is 2.43 Å. The Li(4)-O(6) bond length is 2.08 Å. In the fifth Li site, Li(5) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(6)O4 tetrahedra,  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 30-57°. The Li(5)-O(2) bond length is 1.98 Å. The Li(5)-O(3) bond length is 1.91 Å. The Li(5)-O(4) bond length is 2.04 Å. The Li(5)-O(6) bond length is 1.94 Å. In the sixth Li site, Li(6) is bonded to one O(2), 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, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(5)O4 tetrahedra,  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 29-55°. The Li(6)-O(2) bond length is 1.91 Å. The Li(6)-O(3) bond length is 1.95 Å. The Li(6)-O(5) bond length is 2.04 Å. The Li(6)-O(6) bond length is 1.99 Å. In the seventh Li site, Li(7) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Li(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(5)O4 tetrahedra, and  an edgeedge with one Li(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-52°. The Li(7)-O(1) bond length is 1.96 Å. The Li(7)-O(4) bond length is 1.91 Å. The Li(7)-O(5) bond length is 1.93 Å. The Li(7)-O(6) bond length is 2.06 Å. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, corners with two equivalent Li(7)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(3)O4 tetrahedra,  an edgeedge with one Li(5)O4 tetrahedra,  an edgeedge with one Li(6)O4 tetrahedra, and  an edgeedge with one Li(7)O4 tetrahedra. The Fe(1)-O(1) bond length is 1.91 Å. The Fe(1)-O(2) bond length is 1.96 Å. The Fe(1)-O(3) bond length is 1.97 Å. The Fe(1)-O(4) bond length is 1.92 Å. The Fe(1)-O(5) bond length is 1.91 Å. The Fe(1)-O(6) bond length is 1.97 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), one Li(7), and one Fe(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(4), one Li(5), one Li(6), and one Fe(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), one Li(4), 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(2), one Li(3), one Li(4), one Li(5), one Li(7), and one Fe(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Li(4), one Li(6), one Li(7), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Li(1), one Li(4), one Li(5), one Li(6), one Li(7), and one Fe(1) atom.