Materials Data on LiMnOF2 by Materials Project

Abstract

LiMnOF2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to two equivalent O2- and three F1- atoms. There are one shorter (2.04 Å) and one longer (2.11 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.94–2.43 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 28–48°. Both Mn–O bond lengths are 1.89 Å. There are two shorter (1.99 Å) and two longer (2.18 Å) Mn–F bond lengths. In the second Mn3+ site, Mn3+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 28–48°. Both Mn–O bond lengths are 1.86 Å. There are two shorter (1.98 Å) and two longer (2.39 Å) Mn–F bond lengths. O2- is bonded to two equivalent Li1+ and two Mn3+ atoms to form corner-sharing OLi2Mn2 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Mn3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Mn3+ atoms.