Materials Data on Li2MnF4 by Materials Project

Abstract

Li2MnF4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent LiF6 octahedra, edges with four equivalent LiF6 octahedra, and edges with four equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–F bond distances ranging from 2.09–2.26 Å. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent MnF6 octahedra and edges with eight equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.10 Å) and two longer (2.14 Å) Mn–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Li1+ and one Mn2+ atom to form a mixture of corner and edge-sharing FLi4Mn square pyramids. In the second F1- site, F1- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Mn2+ atoms.