Materials Data on LiMnH2OF4 by Materials Project

Abstract

LiMnH2OF4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to two equivalent O2- and four equivalent F1- atoms to form LiO2F4 octahedra that share corners with four equivalent MnF6 octahedra and faces with two equivalent LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are one shorter (2.05 Å) and one longer (2.10 Å) Li–O bond lengths. There are two shorter (2.06 Å) and two longer (2.13 Å) Li–F bond lengths. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent LiO2F4 octahedra and corners with four equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 35–47°. There are a spread of Mn–F bond distances ranging from 1.87–2.20 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to two equivalent Li1+ and two equivalent H1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mn3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Mn3+ atom.