Materials Data on LiMnF3 by Materials Project

Abstract

LiMnF3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with eight equivalent MnF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–82°. There are a spread of Li–F bond distances ranging from 1.95–2.15 Å. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent MnF6 octahedra and corners with eight equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Mn–F bond distances ranging from 2.12–2.21 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Mn2+ atoms to form distorted corner-sharing FLi2Mn2 tetrahedra. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms.