Materials Data on Li5FeO4F by Materials Project

Abstract

Li5FeO4F crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.07 Å. In the second Li site, Li is bonded in a rectangular see-saw-like geometry to three O and one F atom. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. The Li–F bond length is 1.89 Å. In the third Li site, Li is bonded to four O and one F atom to form distorted LiO4F square pyramids that share a cornercorner with one LiO4F square pyramid, corners with two equivalent LiO4 trigonal pyramids, edges with two equivalent LiO4F square pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.00–2.24 Å. The Li–F bond length is 1.96 Å. In the fourth Li site, Li is bonded to four O and one F atom to form distorted LiO4F square pyramids that share a cornercorner with one LiO4F square pyramid, corners with two equivalent LiO4 trigonal pyramids, edges with two equivalent LiO4F square pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.00–2.37 Å. The Li–F bond length is 2.00 Å. In the fifth Li site, Li is bonded in a distorted rectangular see-saw-like geometry to three O and one F atom. There are a spread of Li–O bond distances ranging from 2.01–2.04 Å. The Li–F bond length is 1.89 Å. Fe is bonded in a 5-coordinate geometry to four O and one F atom. There are a spread of Fe–O bond distances ranging from 1.82–1.88 Å. The Fe–F bond length is 2.44 Å. There are four inequivalent O sites. In the first O site, O is bonded to four Li and one Fe atom to form OLi4Fe trigonal bipyramids that share corners with four OLi5Fe octahedra, edges with three OLi5Fe octahedra, and edges with two equivalent FLi4Fe trigonal bipyramids. The corner-sharing octahedra tilt angles range from 16–66°. In the second O site, O is bonded in a 5-coordinate geometry to four Li and one Fe atom. In the third O site, O is bonded to five Li and one Fe atom to form OLi5Fe octahedra that share a cornercorner with one OLi4Fe trigonal bipyramid, corners with three equivalent FLi4Fe trigonal bipyramids, edges with three equivalent OLi5Fe octahedra, an edgeedge with one FLi4Fe trigonal bipyramid, and edges with two equivalent OLi4Fe trigonal bipyramids. In the fourth O site, O is bonded to five Li and one Fe atom to form distorted OLi5Fe octahedra that share a cornercorner with one FLi4Fe trigonal bipyramid, corners with three equivalent OLi4Fe trigonal bipyramids, edges with three equivalent OLi5Fe octahedra, an edgeedge with one OLi4Fe trigonal bipyramid, and edges with two equivalent FLi4Fe trigonal bipyramids. F is bonded to four Li and one Fe atom to form distorted FLi4Fe trigonal bipyramids that share corners with four OLi5Fe octahedra, edges with three OLi5Fe octahedra, and edges with two equivalent OLi4Fe trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–72°.