Materials Data on Li2MnF5 by Materials Project

Abstract

Li2MnF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with four equivalent MnF6 octahedra, corners with two equivalent LiF4 trigonal pyramids, and an edgeedge with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Li–F bond distances ranging from 1.91–1.99 Å. Mn3+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share corners with two equivalent MnF6 octahedra and corners with eight equivalent LiF4 trigonal pyramids. The corner-sharing octahedral tilt angles are 28°. There are a spread of Mn–F bond distances ranging from 1.87–2.20 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Mn3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Mn3+ atoms. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to two equivalent Li1+ and one Mn3+ atom.