Materials Data on Li4Fe3OF8 by Materials Project

Abstract

Li4Fe3OF8 is Pb (Zr_0.50 Ti_0.48) O_3-derived 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 4-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.52 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 1.76–2.36 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Fe2+ and six F1- atoms. The Li–Fe bond length is 2.45 Å. There are a spread of Li–F bond distances ranging from 1.79–2.59 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 1.94 Å. There are a spread of Li–F bond distances ranging from 1.86–2.33 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 1-coordinate geometry to one Li1+, two equivalent O2-, and five F1- atoms. There are one shorter (2.24 Å) and one longer (2.43 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 1.97–2.64 Å. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to two equivalent O2- and four F1- atoms. There are one shorter (2.17 Å) and one longer (2.24 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 1.90–2.50 Å. In the third Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Fe–F bond distances ranging from 1.85–2.07 Å. O2- is bonded in a 1-coordinate geometry to one Li1+ and four Fe2+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one Fe2+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ and two equivalent Fe2+ atoms. In the third F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Fe2+ atoms. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Fe2+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to three Li1+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and three Fe2+ atoms. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to three Li1+ and three Fe2+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to four Li1+ atoms.