Li3Mn3FeO8 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 Mn(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. Fe(1) is bonded to six equivalent O(2) atoms to form FeO6 octahedra that share edges with six equivalent Li(1)O6 octahedra and edges with six equivalent Mn(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with six equivalent O(1)Li3Mn3 octahedra and edges with twelve equivalent O(2)Li2Mn2Fe square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Mn(1), and one Fe(1) atom to form OLi2Mn2Fe square pyramids that share corners with nine equivalent O(2)Li2Mn2Fe square pyramids, edges with four equivalent O(1)Li3Mn3 octahedra, and edges with four equivalent O(2)Li2Mn2Fe square pyramids.
Li3Mn3FeO8 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 Mn(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. Both Li(1)-O(1) bond lengths are 2.12 Å. All Li(1)-O(2) bond lengths are 2.14 Å. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. Both Mn(1)-O(1) bond lengths are 1.97 Å. All Mn(1)-O(2) bond lengths are 1.95 Å. Fe(1) is bonded to six equivalent O(2) atoms to form FeO6 octahedra that share edges with six equivalent Li(1)O6 octahedra and edges with six equivalent Mn(1)O6 octahedra. All Fe(1)-O(2) bond lengths are 1.94 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share corners with six equivalent O(1)Li3Mn3 octahedra and edges with twelve equivalent O(2)Li2Mn2Fe square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Mn(1), and one Fe(1) atom to form OLi2Mn2Fe square pyramids that share corners with nine equivalent O(2)Li2Mn2Fe square pyramids, edges with four equivalent O(1)Li3Mn3 octahedra, and edges with four equivalent O(2)Li2Mn2Fe square pyramids.