Materials Data on Li2Mn3F8 by Materials Project

Abstract

Li2Mn3F8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.93–2.66 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Mn–F bond distances ranging from 2.12–2.21 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Mn–F bond distances ranging from 2.08–2.22 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and two Mn2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Mn2+ atoms. In the third F1- site, F1- is bonded to one Li1+ and three Mn2+ atoms to form a mixture of distorted edge and corner-sharing FLiMn3 trigonal pyramids. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Mn2+ atoms.