Materials Data on Li3Fe3OF7 by Materials Project

Abstract

Li3Fe3OF7 is Spinel-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three equivalent LiF6 octahedra and corners with nine FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Li–F bond distances ranging from 1.99–2.03 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six LiF4 tetrahedra and edges with six FeOF5 octahedra. There are a spread of Li–F bond distances ranging from 2.04–2.18 Å. In the third Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form LiOF3 tetrahedra that share corners with three equivalent LiF6 octahedra and corners with nine FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. The Li–O bond length is 1.95 Å. There are a spread of Li–F bond distances ranging from 1.94–2.04 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with six LiF4 tetrahedra, edges with two equivalent LiF6 octahedra, and edges with four FeOF5 octahedra. The Fe–O bond length is 1.97 Å. There are a spread of Fe–F bond distances ranging from 2.06–2.23 Å. In the second Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with six LiF4 tetrahedra, edges with two equivalent LiF6 octahedra, and edges with four FeOF5 octahedra. The Fe–O bond length is 1.97 Å. There are a spread of Fe–F bond distances ranging from 2.12–2.20 Å. In the third Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with six LiF4 tetrahedra, edges with two equivalent LiF6 octahedra, and edges with four FeOF5 octahedra. The Fe–O bond length is 2.06 Å. There are a spread of Fe–F bond distances ranging from 2.09–2.23 Å. O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. There are seven 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 distorted rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the third F1- site, F1- is bonded in a distorted 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. In the seventh F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms.