Materials Data on LiMnF3 by Materials Project

Abstract

LiMnF3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded to five F1- atoms to form LiF5 trigonal bipyramids that share corners with two equivalent MnF6 octahedra, corners with two equivalent MnF7 pentagonal bipyramids, corners with six equivalent LiF5 trigonal bipyramids, and edges with two equivalent MnF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are a spread of Li–F bond distances ranging from 1.88–2.07 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six equivalent F1- atoms to form distorted MnF6 octahedra that share corners with six equivalent LiF5 trigonal bipyramids and edges with six equivalent MnF7 pentagonal bipyramids. All Mn–F bond lengths are 2.16 Å. In the second Mn2+ site, Mn2+ is bonded to seven F1- atoms to form distorted MnF7 pentagonal bipyramids that share corners with three equivalent LiF5 trigonal bipyramids, edges with three equivalent MnF6 octahedra, edges with three equivalent MnF7 pentagonal bipyramids, and edges with three equivalent LiF5 trigonal bipyramids. There are a spread of Mn–F bond distances ranging from 2.18–2.28 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and three Mn2+ atoms to form FLiMn3 tetrahedra that share corners with ten equivalent FLiMn3 tetrahedra, corners with two equivalent FLi3Mn trigonal pyramids, edges with three equivalent FLiMn3 tetrahedra, and an edgeedge with one FLi3Mn trigonal pyramid. In the second F1- site, F1- is bonded to three equivalent Li1+ and one Mn2+ atom to form FLi3Mn trigonal pyramids that share corners with six equivalent FLiMn3 tetrahedra, corners with three equivalent FLi3Mn trigonal pyramids, and edges with three equivalent FLiMn3 tetrahedra. In the third F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Li1+ atoms.