Li3Fe3O8 is Spinel-like structured and crystallizes in the hexagonal P6_3mc space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, corners with three equivalent Li(2)O4 tetrahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. In the second Li site, Li(2) is bonded to one O(3) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with nine equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-69°. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(4) and three equivalent O(1) atoms. Fe(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), and two equivalent Fe(1) atoms to form OLi2Fe2 trigonal pyramids that share corners with seven equivalent O(2)Li2Fe2 tetrahedra,  a cornercorner with one O(4)LiFe3 trigonal pyramid, corners with two equivalent O(1)Li2Fe2 trigonal pyramids,  an edgeedge with one O(4)LiFe3 trigonal pyramid, and edges with two equivalent O(1)Li2Fe2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), and two equivalent Fe(1) atoms to form distorted OLi2Fe2 tetrahedra that share corners with two equivalent O(2)Li2Fe2 tetrahedra, corners with two equivalent O(4)LiFe3 trigonal pyramids, corners with seven equivalent O(1)Li2Fe2 trigonal pyramids, and edges with two equivalent O(2)Li2Fe2 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2) and three equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded to one Li(3) and three equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing OLiFe3 trigonal pyramids.
Li3Fe3O8 is Spinel-like structured and crystallizes in the hexagonal P6_3mc space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, corners with three equivalent Li(2)O4 tetrahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Li(1)-O(1) bond lengths are 2.14 Å. All Li(1)-O(2) bond lengths are 2.33 Å. In the second Li site, Li(2) is bonded to one O(3) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with nine equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-69°. The Li(2)-O(3) bond length is 2.10 Å. All Li(2)-O(2) bond lengths are 1.98 Å. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(4) and three equivalent O(1) atoms. The Li(3)-O(4) bond length is 1.79 Å. All Li(3)-O(1) bond lengths are 1.92 Å. Fe(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 54°. The Fe(1)-O(3) bond length is 2.02 Å. The Fe(1)-O(4) bond length is 2.00 Å. Both Fe(1)-O(1) bond lengths are 1.93 Å. Both Fe(1)-O(2) bond lengths are 1.91 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), and two equivalent Fe(1) atoms to form OLi2Fe2 trigonal pyramids that share corners with seven equivalent O(2)Li2Fe2 tetrahedra,  a cornercorner with one O(4)LiFe3 trigonal pyramid, corners with two equivalent O(1)Li2Fe2 trigonal pyramids,  an edgeedge with one O(4)LiFe3 trigonal pyramid, and edges with two equivalent O(1)Li2Fe2 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), and two equivalent Fe(1) atoms to form distorted OLi2Fe2 tetrahedra that share corners with two equivalent O(2)Li2Fe2 tetrahedra, corners with two equivalent O(4)LiFe3 trigonal pyramids, corners with seven equivalent O(1)Li2Fe2 trigonal pyramids, and edges with two equivalent O(2)Li2Fe2 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2) and three equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded to one Li(3) and three equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing OLiFe3 trigonal pyramids.