Materials Data on LiFeF3 by Materials Project

Abstract

LiFeF3 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 FeF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–82°. There are a spread of Li–F bond distances ranging from 1.98–2.07 Å. Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six equivalent FeF6 octahedra and corners with eight equivalent LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–F bond distances ranging from 2.05–2.17 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Fe2+ atoms to form distorted corner-sharing FLi2Fe2 tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe2+ atoms.