Materials Data on LiFeF3 by Materials Project

Abstract

LiFeF3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent FeF6 octahedra, edges with three equivalent FeF6 octahedra, and faces with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Li–F bond distances ranging from 2.00–2.04 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent FeF6 octahedra, edges with three equivalent FeF6 octahedra, and faces with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Li–F bond distances ranging from 2.00–2.03 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six equivalent LiF6 octahedra, corners with six equivalent FeF6 octahedra, and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Fe–F bond distances ranging from 2.10–2.15 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six equivalent LiF6 octahedra, corners with six equivalent FeF6 octahedra, and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Fe–F bond distances ranging from 2.09–2.15 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the third F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the fourth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the fifth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the sixth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms.