Materials Data on Li2MnF4 by Materials Project

Abstract

Li2MnF4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.00 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with five equivalent MnF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–80°. There are a spread of Li–F bond distances ranging from 1.92–2.00 Å. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent MnF6 octahedra and corners with five equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Mn–F bond distances ranging from 2.15–2.17 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form a mixture of distorted corner and edge-sharing FLi3Mn trigonal pyramids. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms. In the fourth F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form a mixture of distorted corner and edge-sharing FLi3Mn trigonal pyramids.