Materials Data on LiMnF3 by Materials Project

Abstract

LiMnF3 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with two equivalent MnF6 pentagonal pyramids, an edgeedge with one LiF6 octahedra, and edges with two equivalent MnF6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of Li–F bond distances ranging from 1.97–2.14 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.12–2.70 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 pentagonal pyramids that share corners with four equivalent LiF6 octahedra and edges with four equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 65–77°. There are a spread of Mn–F bond distances ranging from 2.09–2.32 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two Mn2+ atoms to form a mixture of distorted corner and edge-sharing FLi2Mn2 trigonal pyramids. In the second F1- site, F1- is bonded to two equivalent Li1+ and two Mn2+ atoms to form a mixture of corner and edge-sharing FLi2Mn2 tetrahedra. In the third F1- site, F1- is bonded to two equivalent Li1+ and two Mn2+ atoms to form a mixture of distorted corner and edge-sharing FLi2Mn2 trigonal pyramids. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and three Mn2+ atoms.