Li3Fe3O8 is Spinel-like structured and crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. In the second Li site, Li(2) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form LiO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra and corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-60°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form FeO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra and corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-60°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Fe(2), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing OLiFe3 trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Fe(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Fe(1) atoms.
Li3Fe3O8 is Spinel-like structured and crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The Li(1)-O(1) bond length is 2.10 Å. The Li(1)-O(4) bond length is 2.07 Å. Both Li(1)-O(2) bond lengths are 2.05 Å. Both Li(1)-O(3) bond lengths are 2.06 Å. In the second Li site, Li(2) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form LiO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra and corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-60°. Both Li(2)-O(2) bond lengths are 1.93 Å. Both Li(2)-O(4) bond lengths are 1.98 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The Fe(1)-O(2) bond length is 1.78 Å. The Fe(1)-O(3) bond length is 1.93 Å. Both Fe(1)-O(1) bond lengths are 2.04 Å. Both Fe(1)-O(4) bond lengths are 1.94 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form FeO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra and corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-60°. Both Fe(2)-O(1) bond lengths are 1.94 Å. Both Fe(2)-O(3) bond lengths are 1.88 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Fe(2), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing OLiFe3 trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Fe(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Fe(1) atoms.