Materials Data on LiMnF4 by Materials Project

Abstract

LiMnF4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 pentagonal pyramids that share corners with four equivalent MnF6 octahedra and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Li–F bond distances ranging from 2.05–2.16 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent MnF6 octahedra and edges with two equivalent LiF6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Li–F bond distances ranging from 1.98–2.20 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.85 Å) and two longer (1.88 Å) Mn–F bond length. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share corners with four equivalent LiF6 octahedra and corners with four equivalent LiF6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Mn–F bond distances ranging from 1.86–2.44 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Mn3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mn3+ atom.