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 in a 8-coordinate geometry to eight F1- atoms. There are a spread of Li–F bond distances ranging from 2.12–2.70 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There is three shorter (1.90 Å) and one longer (1.91 Å) Li–F bond length. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Fe–F bond distances ranging from 2.09–2.14 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 64°. 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 3-coordinate geometry to two Li1+ and two equivalent Fe2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and two equivalent Fe2+ atoms. In the third F1- site, F1- is bonded to two equivalent Li1+ and two Fe2+ atoms to form a mixture of edge and corner-sharing FLi2Fe2 tetrahedra. In the fourth F1- site, F1- is bonded to two equivalent Li1+ and two Fe2+ atoms to form a mixture of edge and corner-sharing FLi2Fe2 tetrahedra. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent Fe2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent Fe2+ atoms.