Materials Data on I3O8 by Materials Project

Abstract

O8I3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent O sites. In the first O site, O is bonded in a 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 distorted bent 120 degrees geometry to two I atoms. There are one shorter (1.85 Å) and one longer (2.44 Å) O–I bond lengths. In the third O site, O is bonded in a distorted single-bond geometry to two I atoms. There are one shorter (1.88 Å) and one longer (2.57 Å) O–I bond lengths. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two I atoms. There are one shorter (1.85 Å) and one longer (2.36 Å) O–I bond lengths. In the fifth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.79 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two I atoms. There are one shorter (1.81 Å) and one longer (2.55 Å) O–I bond lengths. In the seventh O site, O is bonded in a distorted single-bond geometry to two I atoms. There are one shorter (1.84 Å) and one longer (2.62 Å) O–I bond lengths. In the eighth O site, O is bonded in a bent 120 degrees geometry to two I atoms. There is one shorter (1.98 Å) and one longer (2.01 Å) O–I bond length. There are three inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to five O atoms. In the second I site, I is bonded in a 4-coordinate geometry to four O atoms. In the third I site, I is bonded in a 5-coordinate geometry to five O atoms.