Materials Data on LiMn2O2F3 by Materials Project

Abstract

LiMn2O2F3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to two equivalent O2- and four F1- atoms. Both Li–O bond lengths are 2.63 Å. There are two shorter (1.84 Å) and two longer (2.25 Å) Li–F bond lengths. Mn3+ is bonded to three equivalent O2- and three F1- atoms to form a mixture of distorted edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There is one shorter (1.94 Å) and two longer (1.95 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 1.93–2.35 Å. O2- is bonded in a 3-coordinate geometry to one Li1+ and three equivalent Mn3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Mn3+ atoms to form corner-sharing FLi2Mn2 tetrahedra. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Mn3+ atoms.