Materials Data on Li14Fe4O13 by Materials Project

Abstract

Li14Fe4O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.67 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.26 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.20 Å. In the fourth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.02 Å. In the fifth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.13 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–1.98 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.16 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.85–1.94 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.85–1.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Fe3+ atom. In the second O2- site, O2- is bonded to three Li1+ and one Fe3+ atom to form distorted OLi3Fe tetrahedra that share corners with seven OLi4Fe2 octahedra and a cornercorner with one OLi3Fe trigonal pyramid. The corner-sharing octahedra tilt angles range from 49–66°. In the third O2- site, O2- is bonded to five Li1+ and one Fe3+ atom to form OLi5Fe octahedra that share corners with four equivalent OLi3Fe tetrahedra and edges with three OLi4Fe2 octahedra. In the fourth O2- site, O2- is bonded to three Li1+ and one Fe3+ atom to form distorted OLi3Fe trigonal pyramids that share corners with six OLi4Fe2 octahedra and a cornercorner with one OLi3Fe tetrahedra. The corner-sharing octahedra tilt angles range from 57–67°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Fe3+ atom. In the sixth O2- site, O2- is bonded to four Li1+ and two Fe3+ atoms to form distorted OLi4Fe2 octahedra that share corners with three equivalent OLi3Fe tetrahedra, corners with three equivalent OLi3Fe trigonal pyramids, and edges with two OLi4Fe2 octahedra. In the seventh O2- site, O2- is bonded to four Li1+ and two equivalent Fe3+ atoms to form OLi4Fe2 octahedra that share corners with six equivalent OLi3Fe trigonal pyramids and edges with two equivalent OLi4Fe2 octahedra.