Li2Mn3FeO8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3) 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 57-61°. In the second Li site, Li(2) is bonded to one O(4) and three equivalent O(1) atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 61-63°. Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Fe(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. Fe(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Mn(1), and one Fe(1) atom. 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 tetrahedra that share corners with two equivalent O(2)LiMn2Fe tetrahedra, corners with two equivalent O(4)LiMn3 tetrahedra, and edges with two equivalent O(2)LiMn2Fe tetrahedra. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1) and three equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Mn(1) atoms to form corner-sharing OLiMn3 tetrahedra.
Li2Mn3FeO8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3) 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 57-61°. The Li(1)-O(3) bond length is 1.98 Å. All Li(1)-O(2) bond lengths are 1.97 Å. In the second Li site, Li(2) is bonded to one O(4) and three equivalent O(1) atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 61-63°. The Li(2)-O(4) bond length is 1.79 Å. All Li(2)-O(1) bond lengths are 1.93 Å. Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Fe(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. The Mn(1)-O(3) bond length is 1.98 Å. The Mn(1)-O(4) bond length is 1.96 Å. Both Mn(1)-O(1) bond lengths are 2.01 Å. Both Mn(1)-O(2) bond lengths are 1.96 Å. Fe(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Fe(1)-O(1) bond lengths are 2.03 Å. All Fe(1)-O(2) bond lengths are 2.11 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Mn(1), and one Fe(1) atom. 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 tetrahedra that share corners with two equivalent O(2)LiMn2Fe tetrahedra, corners with two equivalent O(4)LiMn3 tetrahedra, and edges with two equivalent O(2)LiMn2Fe tetrahedra. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1) and three equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Mn(1) atoms to form corner-sharing OLiMn3 tetrahedra.