Li3Fe3O8 is Spinel-like structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, and  an edgeedge with one Fe(6)O6 octahedra. In the second Li site, Li(2) is bonded to one O(1), one O(4), one O(5), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, and corners with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-63°. In the third Li site, Li(3) is bonded to one O(2), one O(3), one O(6), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with two equivalent Fe(6)O6 octahedra, and corners with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-63°. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(3)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(5)O6 octahedra. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(5)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(3)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. In the fifth Fe site, Fe(5) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. In the sixth Fe site, Fe(6) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(3)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Fe(3), and one Fe(5) atom to form a mixture of distorted edge and corner-sharing OLi2Fe2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Fe(4), and one Fe(6) atom to form a mixture of distorted edge and corner-sharing OLi2Fe2 trigonal pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(3), one Fe(2), one Fe(3), and one Fe(5) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(1), one Fe(4), and one Fe(6) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Fe(2), and one Fe(3) atom to form a mixture of distorted edge and corner-sharing OLi2Fe2 trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(3), one Fe(1), and one Fe(4) atom to form a mixture of distorted edge and corner-sharing OLi2Fe2 trigonal pyramids. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Fe(2), and one Fe(5) atom to form a mixture of distorted edge and corner-sharing OLi2Fe2 trigonal pyramids. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Fe(1), and one Fe(6) atom to form a mixture of distorted edge and corner-sharing OLi2Fe2 trigonal pyramids.
Li3Fe3O8 is Spinel-like structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form LiO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra,  an edgeedge with one Fe(4)O6 octahedra,  an edgeedge with one Fe(5)O6 octahedra, and  an edgeedge with one Fe(6)O6 octahedra. The Li(1)-O(1) bond length is 2.09 Å. The Li(1)-O(2) bond length is 2.05 Å. The Li(1)-O(5) bond length is 2.09 Å. The Li(1)-O(6) bond length is 2.09 Å. The Li(1)-O(7) bond length is 2.06 Å. The Li(1)-O(8) bond length is 2.09 Å. In the second Li site, Li(2) is bonded to one O(1), one O(4), one O(5), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(6)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, and corners with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-63°. The Li(2)-O(1) bond length is 1.96 Å. The Li(2)-O(4) bond length is 2.05 Å. The Li(2)-O(5) bond length is 1.99 Å. The Li(2)-O(7) bond length is 1.96 Å. In the third Li site, Li(3) is bonded to one O(2), one O(3), one O(6), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with two equivalent Fe(6)O6 octahedra, and corners with three equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-63°. The Li(3)-O(2) bond length is 1.96 Å. The Li(3)-O(3) bond length is 2.04 Å. The Li(3)-O(6) bond length is 1.99 Å. The Li(3)-O(8) bond length is 1.96 Å. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(3)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(4)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. Both Fe(1)-O(4) bond lengths are 2.08 Å. Both Fe(1)-O(6) bond lengths are 1.91 Å. Both Fe(1)-O(8) bond lengths are 1.92 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Fe(5)O6 octahedra. Both Fe(2)-O(3) bond lengths are 1.91 Å. Both Fe(2)-O(5) bond lengths are 1.90 Å. Both Fe(2)-O(7) bond lengths are 1.90 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(5)O6 octahedra. Both Fe(3)-O(1) bond lengths are 1.90 Å. Both Fe(3)-O(3) bond lengths are 2.09 Å. Both Fe(3)-O(5) bond lengths are 1.92 Å. In the fourth Fe site, Fe(4) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(3)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(6)O6 octahedra. Both Fe(4)-O(2) bond lengths are 1.89 Å. Both Fe(4)-O(4) bond lengths are 1.90 Å. Both Fe(4)-O(6) bond lengths are 1.91 Å. In the fifth Fe site, Fe(5) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. Both Fe(5)-O(1) bond lengths are 1.89 Å. Both Fe(5)-O(3) bond lengths are 2.12 Å. Both Fe(5)-O(7) bond lengths are 1.91 Å. In the sixth Fe site, Fe(6) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(3)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(4)O6 octahedra. Both Fe(6)-O(2) bond lengths are 1.92 Å. Both Fe(6)-O(4) bond lengths are 2.13 Å. Both Fe(6)-O(8) bond lengths are 1.88 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Fe(3), and one Fe(5) atom to form a mixture of distorted edge and corner-sharing OLi2Fe2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Fe(4), and one Fe(6) atom to form a mixture of distorted edge and corner-sharing OLi2Fe2 trigonal pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(3), one Fe(2), one Fe(3), and one Fe(5) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Fe(1), one Fe(4), and one Fe(6) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Fe(2), and one Fe(3) atom to form a mixture of distorted edge and corner-sharing OLi2Fe2 trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(3), one Fe(1), and one Fe(4) atom to form a mixture of distorted edge and corner-sharing OLi2Fe2 trigonal pyramids. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Fe(2), and one Fe(5) atom to form a mixture of distorted edge and corner-sharing OLi2Fe2 trigonal pyramids. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Fe(1), and one Fe(6) atom to form a mixture of distorted edge and corner-sharing OLi2Fe2 trigonal pyramids.