Li4Mn3FeO8 is beta Polonium-derived 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(2) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. In the second Li site, Li(2) 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 Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. 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(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. Fe(1) is bonded to six equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2) 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)Li3Mn2Fe octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Mn(1), and one Fe(1) atom to form OLi3Mn2Fe octahedra that share corners with six equivalent O(2)Li3Mn2Fe octahedra, edges with four equivalent O(1)Li3Mn3 octahedra, and edges with eight equivalent O(2)Li3Mn2Fe octahedra. The corner-sharing octahedra are not tilted.
Li4Mn3FeO8 is beta Polonium-derived 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(2) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Li(1)-O(2) bond lengths are 2.20 Å. In the second Li site, Li(2) 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 Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. Both Li(2)-O(1) bond lengths are 2.06 Å. All Li(2)-O(2) bond lengths are 2.21 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(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. Both Mn(1)-O(1) bond lengths are 2.15 Å. All Mn(1)-O(2) bond lengths are 2.00 Å. Fe(1) is bonded to six equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Fe(1)-O(2) bond lengths are 2.01 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(2) 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)Li3Mn2Fe octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), two equivalent Mn(1), and one Fe(1) atom to form OLi3Mn2Fe octahedra that share corners with six equivalent O(2)Li3Mn2Fe octahedra, edges with four equivalent O(1)Li3Mn3 octahedra, and edges with eight equivalent O(2)Li3Mn2Fe octahedra. The corner-sharing octahedra are not tilted.