Materials Data on Li2Fe3O10 by Materials Project

Abstract

Li2Fe3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.91–2.28 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Fe–O bond distances ranging from 1.85–1.91 Å. In the second Fe site, Fe is bonded to six O atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Fe–O bond distances ranging from 1.72–2.02 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the second O site, O is bonded in a distorted T-shaped geometry to three Fe atoms. In the third O site, O is bonded in a water-like geometry to one Li and one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a distorted T-shaped geometry to two equivalent Li and one Fe atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two Fe atoms.