Materials Data on SmIClO13 by Materials Project

Abstract

SmO7IO2ClO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four oxygen molecules; four ClO4 clusters; and one SmO7I sheet oriented in the (1, 0, 0) direction. In each ClO4 cluster, there are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In the SmO7I sheet, Sm is bonded in a 8-coordinate geometry to seven O atoms. There are a spread of Sm–O bond distances ranging from 2.29–3.03 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Sm atom. In the second O site, O is bonded in a water-like geometry to two equivalent I atoms. There are one shorter (1.90 Å) and one longer (2.18 Å) O–I bond lengths. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Sm and one I atom. The O–I bond length is 1.91 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Sm and one O atom. The O–O bond length is 1.24 Å. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sm and one I atom. The O–I bond length is 1.91 Å. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Sm and one I atom. The O–I bond length is 2.00 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to one O atom. I is bonded to five O atoms to form distorted edge-sharing IO5 square pyramids.