Materials Data on Li2MnFe3O8 by Materials Project

Li2MnFe3O8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. All Li–O bond lengths are 1.98 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent FeO6 octahedra, and edges with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There is one shorter (1.79 Å) and three longer (1.99 Å) Li–O bond length. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent FeO6 octahedra, corners with six LiO4 tetrahedra, and edges with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is three shorter (1.97 Å) and three longer (2.01 Å) Mn–O bond length. Fe+2.33+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with four equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 1.95–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn7+, and two equivalent Fe+2.33+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn7+, and two equivalent Fe+2.33+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three equivalent Fe+2.33+ atoms to form distorted corner-sharing OLiFe3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent Fe+2.33+ atoms to form distorted corner-sharing OLiFe3 tetrahedra.