Materials Data on LiMnF3 by Materials Project

Abstract

LiMnF3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to five F1- atoms to form distorted LiF5 trigonal bipyramids that share corners with four equivalent MnF6 pentagonal pyramids, edges with three equivalent MnF6 pentagonal pyramids, and edges with two equivalent LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.89–2.07 Å. Mn2+ is bonded to six F1- atoms to form distorted MnF6 pentagonal pyramids that share corners with six equivalent MnF6 pentagonal pyramids, corners with four equivalent LiF5 trigonal bipyramids, and edges with three equivalent LiF5 trigonal bipyramids. There are a spread of Mn–F bond distances ranging from 2.12–2.22 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Mn2+ atoms. In the third F1- site, F1- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Mn2+ atoms.