Li7Fe5O16 is Spinel-like structured and 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(14), one O(2), one O(3), one O(4), one O(7), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(7)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the second Li site, Li(2) is bonded to one O(11), one O(12), one O(15), and one O(3) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(5)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, and corners with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-69°. In the third Li site, Li(3) is bonded to one O(14), one O(16), one O(5), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(6)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-70°. In the fourth Li site, Li(4) is bonded in a rectangular see-saw-like geometry to one O(1), one O(10), one O(4), and one O(6) atom. In the fifth Li site, Li(5) is bonded to one O(16), one O(2), one O(3), one O(4), one O(8), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(7)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-52°. In the sixth Li site, Li(6) is bonded to one O(1), one O(11), one O(12), one O(13), one O(5), and one O(6) atom to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(7)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and edges with two equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-50°. In the seventh Li site, Li(7) is bonded to one O(13), one O(2), one O(7), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(6)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-68°. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(2), one O(6), one O(7), and one O(8) atom to form distorted FeO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, corners with three equivalent Li(7)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. In the second Fe site, Fe(2) is bonded to one O(14), one O(16), one O(3), one O(4), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(7)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-48°. In the third Fe site, Fe(3) is bonded to one O(11), one O(12), one O(14), one O(15), one O(16), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, and  an edgeedge with one Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(10), one O(11), one O(13), one O(15), and one O(5) atom to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(7)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. In the fifth Fe site, Fe(5) is bonded to one O(10), one O(12), one O(13), one O(15), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(7)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(4), one Li(6), one Fe(1), and one Fe(4) atom. In the second O site, O(2) is bonded to one Li(1), one Li(5), one Li(7), and one Fe(1) atom to form distorted OLi3Fe tetrahedra that share corners with two equivalent O(4)Li3Fe tetrahedra and  a cornercorner with one O(13)Li2Fe2 trigonal pyramid. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(5), and one Fe(2) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(4), one Li(5), and one Fe(2) atom to form corner-sharing OLi3Fe tetrahedra. In the fifth O site, O(5) is bonded to one Li(3), one Li(6), one Fe(4), and one Fe(5) atom to form corner-sharing OLi2Fe2 tetrahedra. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(4), one Li(6), one Fe(1), and one Fe(5) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(7), one Fe(1), and one Fe(2) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(5), one Li(7), one Fe(1), and one Fe(2) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one Li(5), and one Fe(3) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Fe(1), one Fe(4), and one Fe(5) atom. In the eleventh O site, O(11) is bonded to one Li(2), one Li(6), one Fe(3), and one Fe(4) atom to form a mixture of distorted edge and corner-sharing OLi2Fe2 trigonal pyramids. In the twelfth O site, O(12) is bonded to one Li(2), one Li(6), one Fe(3), and one Fe(5) atom to form a mixture of distorted edge and corner-sharing OLi2Fe2 trigonal pyramids. In the thirteenth O site, O(13) is bonded to one Li(6), one Li(7), one Fe(4), and one Fe(5) atom to form distorted OLi2Fe2 trigonal pyramids that share  a cornercorner with one O(2)Li3Fe tetrahedra, corners with three equivalent O(5)Li2Fe2 tetrahedra,  an edgeedge with one O(11)Li2Fe2 trigonal pyramid, and  an edgeedge with one O(12)Li2Fe2 trigonal pyramid. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one Fe(2), and one Fe(3) atom. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(3), one Fe(4), and one Fe(5) atom. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(5), one Fe(2), and one Fe(3) atom.
Li7Fe5O16 is Spinel-like structured and 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(14), one O(2), one O(3), one O(4), one O(7), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(7)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-52°. The Li(1)-O(14) bond length is 2.25 Å. The Li(1)-O(2) bond length is 2.02 Å. The Li(1)-O(3) bond length is 1.97 Å. The Li(1)-O(4) bond length is 1.94 Å. The Li(1)-O(7) bond length is 2.17 Å. The Li(1)-O(9) bond length is 2.16 Å. In the second Li site, Li(2) is bonded to one O(11), one O(12), one O(15), and one O(3) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(5)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, and corners with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-69°. The Li(2)-O(11) bond length is 1.94 Å. The Li(2)-O(12) bond length is 1.94 Å. The Li(2)-O(15) bond length is 2.07 Å. The Li(2)-O(3) bond length is 1.93 Å. In the third Li site, Li(3) is bonded to one O(14), one O(16), one O(5), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(6)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-70°. The Li(3)-O(14) bond length is 2.00 Å. The Li(3)-O(16) bond length is 2.01 Å. The Li(3)-O(5) bond length is 1.87 Å. The Li(3)-O(9) bond length is 1.95 Å. In the fourth Li site, Li(4) is bonded in a rectangular see-saw-like geometry to one O(1), one O(10), one O(4), and one O(6) atom. The Li(4)-O(1) bond length is 2.00 Å. The Li(4)-O(10) bond length is 2.03 Å. The Li(4)-O(4) bond length is 1.86 Å. The Li(4)-O(6) bond length is 2.01 Å. In the fifth Li site, Li(5) is bonded to one O(16), one O(2), one O(3), one O(4), one O(8), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(7)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-52°. The Li(5)-O(16) bond length is 2.25 Å. The Li(5)-O(2) bond length is 2.03 Å. The Li(5)-O(3) bond length is 1.97 Å. The Li(5)-O(4) bond length is 1.95 Å. The Li(5)-O(8) bond length is 2.15 Å. The Li(5)-O(9) bond length is 2.16 Å. In the sixth Li site, Li(6) is bonded to one O(1), one O(11), one O(12), one O(13), one O(5), and one O(6) atom to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(7)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and edges with two equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-50°. The Li(6)-O(1) bond length is 2.18 Å. The Li(6)-O(11) bond length is 2.15 Å. The Li(6)-O(12) bond length is 2.14 Å. The Li(6)-O(13) bond length is 2.00 Å. The Li(6)-O(5) bond length is 1.99 Å. The Li(6)-O(6) bond length is 2.16 Å. In the seventh Li site, Li(7) is bonded to one O(13), one O(2), one O(7), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(6)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-68°. The Li(7)-O(13) bond length is 2.01 Å. The Li(7)-O(2) bond length is 1.91 Å. The Li(7)-O(7) bond length is 1.99 Å. The Li(7)-O(8) bond length is 1.98 Å. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(2), one O(6), one O(7), and one O(8) atom to form distorted FeO6 octahedra that share corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, corners with three equivalent Li(7)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. The Fe(1)-O(1) bond length is 1.87 Å. The Fe(1)-O(10) bond length is 2.48 Å. The Fe(1)-O(2) bond length is 1.76 Å. The Fe(1)-O(6) bond length is 1.87 Å. The Fe(1)-O(7) bond length is 1.92 Å. The Fe(1)-O(8) bond length is 1.93 Å. In the second Fe site, Fe(2) is bonded to one O(14), one O(16), one O(3), one O(4), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(7)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-48°. The Fe(2)-O(14) bond length is 1.97 Å. The Fe(2)-O(16) bond length is 1.98 Å. The Fe(2)-O(3) bond length is 1.80 Å. The Fe(2)-O(4) bond length is 1.82 Å. The Fe(2)-O(7) bond length is 1.96 Å. The Fe(2)-O(8) bond length is 1.94 Å. In the third Fe site, Fe(3) is bonded to one O(11), one O(12), one O(14), one O(15), one O(16), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra, and  an edgeedge with one Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. The Fe(3)-O(11) bond length is 1.98 Å. The Fe(3)-O(12) bond length is 1.98 Å. The Fe(3)-O(14) bond length is 1.95 Å. The Fe(3)-O(15) bond length is 2.03 Å. The Fe(3)-O(16) bond length is 1.94 Å. The Fe(3)-O(9) bond length is 1.79 Å. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(10), one O(11), one O(13), one O(15), and one O(5) atom to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(7)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. The Fe(4)-O(1) bond length is 1.98 Å. The Fe(4)-O(10) bond length is 1.90 Å. The Fe(4)-O(11) bond length is 1.87 Å. The Fe(4)-O(13) bond length is 1.88 Å. The Fe(4)-O(15) bond length is 1.98 Å. The Fe(4)-O(5) bond length is 1.88 Å. In the fifth Fe site, Fe(5) is bonded to one O(10), one O(12), one O(13), one O(15), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(7)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Fe(3)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. The Fe(5)-O(10) bond length is 2.02 Å. The Fe(5)-O(12) bond length is 1.88 Å. The Fe(5)-O(13) bond length is 1.89 Å. The Fe(5)-O(15) bond length is 2.08 Å. The Fe(5)-O(5) bond length is 1.91 Å. The Fe(5)-O(6) bond length is 1.95 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(4), one Li(6), one Fe(1), and one Fe(4) atom. In the second O site, O(2) is bonded to one Li(1), one Li(5), one Li(7), and one Fe(1) atom to form distorted OLi3Fe tetrahedra that share corners with two equivalent O(4)Li3Fe tetrahedra and  a cornercorner with one O(13)Li2Fe2 trigonal pyramid. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(5), and one Fe(2) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(4), one Li(5), and one Fe(2) atom to form corner-sharing OLi3Fe tetrahedra. In the fifth O site, O(5) is bonded to one Li(3), one Li(6), one Fe(4), and one Fe(5) atom to form corner-sharing OLi2Fe2 tetrahedra. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(4), one Li(6), one Fe(1), and one Fe(5) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(7), one Fe(1), and one Fe(2) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(5), one Li(7), one Fe(1), and one Fe(2) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one Li(5), and one Fe(3) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Fe(1), one Fe(4), and one Fe(5) atom. In the eleventh O site, O(11) is bonded to one Li(2), one Li(6), one Fe(3), and one Fe(4) atom to form a mixture of distorted edge and corner-sharing OLi2Fe2 trigonal pyramids. In the twelfth O site, O(12) is bonded to one Li(2), one Li(6), one Fe(3), and one Fe(5) atom to form a mixture of distorted edge and corner-sharing OLi2Fe2 trigonal pyramids. In the thirteenth O site, O(13) is bonded to one Li(6), one Li(7), one Fe(4), and one Fe(5) atom to form distorted OLi2Fe2 trigonal pyramids that share  a cornercorner with one O(2)Li3Fe tetrahedra, corners with three equivalent O(5)Li2Fe2 tetrahedra,  an edgeedge with one O(11)Li2Fe2 trigonal pyramid, and  an edgeedge with one O(12)Li2Fe2 trigonal pyramid. In the fourteenth O site, O(14) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one Fe(2), and one Fe(3) atom. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(3), one Fe(4), and one Fe(5) atom. In the sixteenth O site, O(16) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(5), one Fe(2), and one Fe(3) atom.