Li3MnFe3O8 crystallizes in the trigonal R-3m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. Mn(1) is bonded to six equivalent O(2) atoms to form MnO6 octahedra that share edges with six equivalent Li(1)O6 octahedra and edges with six equivalent Fe(1)O6 octahedra. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Fe(1) atoms to form OLi3Fe3 octahedra that share corners with six equivalent O(1)Li3Fe3 octahedra and edges with twelve equivalent O(2)Li2MnFe2 square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Li(1), one Mn(1), and two equivalent Fe(1) atoms to form OLi2MnFe2 square pyramids that share corners with nine equivalent O(2)Li2MnFe2 square pyramids, edges with four equivalent O(1)Li3Fe3 octahedra, and edges with four equivalent O(2)Li2MnFe2 square pyramids.
Li3MnFe3O8 crystallizes in the trigonal R-3m space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. Both Li(1)-O(1) bond lengths are 2.18 Å. All Li(1)-O(2) bond lengths are 2.17 Å. Mn(1) is bonded to six equivalent O(2) atoms to form MnO6 octahedra that share edges with six equivalent Li(1)O6 octahedra and edges with six equivalent Fe(1)O6 octahedra. All Mn(1)-O(2) bond lengths are 1.94 Å. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. Both Fe(1)-O(1) bond lengths are 2.04 Å. All Fe(1)-O(2) bond lengths are 2.06 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Fe(1) atoms to form OLi3Fe3 octahedra that share corners with six equivalent O(1)Li3Fe3 octahedra and edges with twelve equivalent O(2)Li2MnFe2 square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Li(1), one Mn(1), and two equivalent Fe(1) atoms to form OLi2MnFe2 square pyramids that share corners with nine equivalent O(2)Li2MnFe2 square pyramids, edges with four equivalent O(1)Li3Fe3 octahedra, and edges with four equivalent O(2)Li2MnFe2 square pyramids.