Li2Mn3FeO8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-60°. 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)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. Fe(1) is bonded to six equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra 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 one Li(1) and three equivalent Mn(1) atoms to form distorted OLiMn3 trigonal pyramids that share corners with three equivalent O(1)LiMn3 trigonal pyramids, corners with nine equivalent O(2)LiMn2Fe trigonal pyramids, and edges with three equivalent O(2)LiMn2Fe trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent Mn(1), and one Fe(1) atom to form distorted OLiMn2Fe trigonal pyramids that share corners with three equivalent O(1)LiMn3 trigonal pyramids, corners with nine equivalent O(2)LiMn2Fe trigonal pyramids,  an edgeedge with one O(1)LiMn3 trigonal pyramid, and edges with two equivalent O(2)LiMn2Fe trigonal pyramids.
Li2Mn3FeO8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with nine equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-60°. The Li(1)-O(1) bond length is 2.03 Å. All Li(1)-O(2) bond lengths are 2.01 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)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. Both Mn(1)-O(1) bond lengths are 2.02 Å. All Mn(1)-O(2) bond lengths are 1.97 Å. Fe(1) is bonded to six equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent Mn(1)O6 octahedra. All Fe(1)-O(2) bond lengths are 2.03 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Mn(1) atoms to form distorted OLiMn3 trigonal pyramids that share corners with three equivalent O(1)LiMn3 trigonal pyramids, corners with nine equivalent O(2)LiMn2Fe trigonal pyramids, and edges with three equivalent O(2)LiMn2Fe trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent Mn(1), and one Fe(1) atom to form distorted OLiMn2Fe trigonal pyramids that share corners with three equivalent O(1)LiMn3 trigonal pyramids, corners with nine equivalent O(2)LiMn2Fe trigonal pyramids,  an edgeedge with one O(1)LiMn3 trigonal pyramid, and edges with two equivalent O(2)LiMn2Fe trigonal pyramids.