Materials Data on LiFeF3 by Materials Project

Abstract

LiFeF3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.98–2.31 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.97–2.30 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.95–2.30 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.96–2.28 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form distorted corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Fe–F bond distances ranging from 2.08–2.13 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form distorted corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Fe–F bond distances ranging from 2.09–2.14 Å. In the third Fe2+ site, Fe2+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Fe–F bond distances ranging from 2.09–2.13 Å. In the fourth Fe2+ site, Fe2+ is bonded to six F1- atoms to form distorted corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Fe–F bond distances ranging from 2.07–2.13 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the second F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the third F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the fourth F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the fifth F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the sixth F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the seventh F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the eighth F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the ninth F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the tenth F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the eleventh F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the twelfth F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids.