Materials Data on Li2Mn3FeO8 by Materials Project
Li2Mn3FeO8 is Spinel-derived structured and crystallizes in the orthorhombic Cmc2_1 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 FeO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There is one shorter (1.97 Å) and three longer (1.98 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three MnO6 octahedra, corners with three equivalent FeO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 61–63°. There is one shorter (1.79 Å) and three longer (1.93 Å) Li–O bond length. There are two inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, edges with four MnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mn–O bond distances ranging from 1.96–2.01 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, edges with four equivalent MnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mn–O bond distances ranging from 1.95–2.01 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, and edges with three MnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are three shorter (2.03 Å) and three longer (2.11 Å) Fe–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Mn+3.67+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Fe3+ atom. In the third O2- site, O2- is bonded to one Li1+, two equivalent Mn+3.67+, and one Fe3+ atom to form distorted OLiMn2Fe tetrahedra that share corners with four OLiMn3 tetrahedra and edges with two equivalent OLiMn2Fe tetrahedra. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.67+ atoms. In the fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.67+ atoms to form corner-sharing OLiMn3 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, two Mn+3.67+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe tetrahedra.