Materials Data on LiMnF3 by Materials Project

Abstract

LiMnF3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with seven MnF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–68°. There are a spread of Li–F bond distances ranging from 1.89–1.95 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent LiF4 tetrahedra and edges with five MnF6 octahedra. There are a spread of Mn–F bond distances ranging from 2.09–2.20 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share corners with eight equivalent LiF4 tetrahedra and edges with three equivalent MnF6 octahedra. There are a spread of Mn–F bond distances ranging from 2.08–2.36 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and three Mn2+ atoms to form a mixture of distorted corner and edge-sharing FLiMn3 tetrahedra. In the second F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Mn2+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn2+ atoms.