Materials Data on Ce(ClO)3 by Materials Project

Abstract

Ce(OCl)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 1-coordinate geometry to three O and five Cl atoms. There are one shorter (2.04 Å) and two longer (2.38 Å) Ce–O bond lengths. There are a spread of Ce–Cl bond distances ranging from 2.79–2.98 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ce atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and one Cl atom. The O–Cl bond length is 2.32 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal planar geometry to one Ce and two equivalent O atoms. In the second Cl site, Cl is bonded in a water-like geometry to two equivalent Ce atoms.