Materials Data on YFeCl2O3 by Materials Project

Abstract

YFeO3Cl2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y is bonded in a 7-coordinate geometry to seven O and two Cl atoms. There are a spread of Y–O bond distances ranging from 2.30–2.44 Å. There are one shorter (3.02 Å) and one longer (3.03 Å) Y–Cl bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent O and four equivalent Cl atoms to form distorted edge-sharing FeCl4O2 octahedra. Both Fe–O bond lengths are 1.79 Å. All Fe–Cl bond lengths are 2.45 Å. In the second Fe site, Fe is bonded to two equivalent O and four equivalent Cl atoms to form distorted edge-sharing FeCl4O2 octahedra. Both Fe–O bond lengths are 1.79 Å. All Fe–Cl bond lengths are 2.46 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Y and one Fe atom. In the second O site, O is bonded in a distorted trigonal planar geometry to three equivalent Y atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Y and one Fe atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted L-shaped geometry to one Y and two equivalent Fe atoms. In the second Cl site, Cl is bonded in a distorted L-shaped geometry to one Y and two equivalent Fe atoms.