Materials Data on CeI4O13 by Materials Project

Abstract

CeO13I4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ce–O bond distances ranging from 2.23–2.46 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Ce and one I atom. The O–I bond length is 1.85 Å. In the third O site, O is bonded in a linear geometry to one Ce and one I atom. The O–I bond length is 1.84 Å. In the fourth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 2.44 Å. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one I atom. The O–I bond length is 1.85 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to two I atoms. There are one shorter (1.85 Å) and one longer (2.59 Å) O–I bond lengths. In the seventh O site, O is bonded in a linear geometry to one Ce and one I atom. The O–I bond length is 1.86 Å. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ce and one I atom. The O–I bond length is 1.89 Å. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two I atoms. There are one shorter (1.83 Å) and one longer (2.59 Å) O–I bond lengths. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Ce and one I atom. The O–I bond length is 1.84 Å. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Ce and one I atom. The O–I bond length is 1.85 Å. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to two I atoms. There are one shorter (1.81 Å) and one longer (2.56 Å) O–I bond lengths. In the thirteenth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.83 Å. There are four inequivalent I sites. In the first I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms. In the third I site, I is bonded in a 6-coordinate geometry to five O atoms. In the fourth I site, I is bonded in a distorted square pyramidal geometry to five O atoms.