Materials Data on LiMn2OF3 by Materials Project

LiMn2OF3 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to one O2- and three F1- atoms to form LiOF3 tetrahedra that share corners with twelve MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. The Li–O bond length is 2.01 Å. There are two shorter (2.05 Å) and one longer (2.08 Å) Li–F bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with six equivalent LiOF3 tetrahedra and edges with six MnO2F4 octahedra. Both Mn–O bond lengths are 2.04 Å. There are two shorter (2.31 Å) and two longer (2.34 Å) Mn–F bond lengths. In the second Mn2+ site, Mn2+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with six equivalent LiOF3 tetrahedra and edges with six MnO2F4 octahedra. The Mn–O bond length is 2.04 Å. There are three shorter (2.20 Å) and two longer (2.25 Å) Mn–F bond lengths. O2- is bonded to one Li1+ and three Mn2+ atoms to form corner-sharing OLiMn3 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn2+ atoms. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn2+ atoms.