Materials Data on LiMnF3 by Materials Project

Abstract

LiMnF3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 trigonal pyramids that share corners with four equivalent MnF6 octahedra, corners with two equivalent LiF4 trigonal pyramids, and edges with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 54–74°. There are a spread of Li–F bond distances ranging from 1.88–2.07 Å. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent MnF6 octahedra, corners with four equivalent LiF4 trigonal pyramids, and edges with two equivalent LiF4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Mn–F bond distances ranging from 2.12–2.25 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Mn2+ atoms to form distorted corner-sharing FLi2Mn2 trigonal pyramids. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms.