Li3Fe3O8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Li(2)O4 tetrahedra and edges with six equivalent Fe(1)O6 octahedra. In the second Li site, Li(2) is bonded to one O(2) and three equivalent O(1) 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 56-63°. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Li(2)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing OLi2Fe2 trigonal pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(2) and three equivalent Fe(1) atoms.
Li3Fe3O8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Li(2)O4 tetrahedra and edges with six equivalent Fe(1)O6 octahedra. All Li(1)-O(1) bond lengths are 2.08 Å. In the second Li site, Li(2) is bonded to one O(2) and three equivalent O(1) 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 56-63°. The Li(2)-O(2) bond length is 1.99 Å. All Li(2)-O(1) bond lengths are 1.98 Å. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Li(2)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. Both Fe(1)-O(2) bond lengths are 2.03 Å. All Fe(1)-O(1) bond lengths are 1.91 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing OLi2Fe2 trigonal pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(2) and three equivalent Fe(1) atoms.