Materials Data on LiMnF4 by Materials Project

Abstract

LiMnF4 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with six equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There is two shorter (1.93 Å) and two longer (2.00 Å) Li–F bond length. Mn3+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share corners with six equivalent LiF4 trigonal pyramids and edges with two equivalent MnF6 octahedra. There are a spread of Mn–F bond distances ranging from 1.83–2.23 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn3+ atoms.