Materials Data on Li2Fe2C4Cl2O13 by Materials Project

Abstract

Li2Fe2C4O13Cl2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Li is bonded in a T-shaped geometry to three O atoms. There are a spread of Li–O bond distances ranging from 2.03–2.27 Å. Fe is bonded to five O and one Cl atom to form distorted corner-sharing FeClO5 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Fe–O bond distances ranging from 1.91–2.18 Å. The Fe–Cl bond length is 2.26 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. Both C–O bond lengths are 1.26 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Li and one O atom. The O–O bond length is 1.94 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. In the third O site, O is bonded in a tetrahedral geometry to two equivalent Li and two equivalent Fe atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one C atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. Cl is bonded in a single-bond geometry to one Fe atom.