Materials Data on LiMnF4 by Materials Project

Abstract

LiMnF4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent MnF6 octahedra, and edges with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Li–F bond distances ranging from 2.06–2.13 Å. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent MnF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Mn–F bond distances ranging from 1.87–2.18 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Mn3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Mn3+ atom.