Materials Data on IO3 by Materials Project

Abstract

IO3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one IO3 sheet oriented in the (1, 0, 0) direction. there are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent I atoms. Both O–I bond lengths are 1.99 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two I atoms. There is one shorter (1.96 Å) and one longer (2.01 Å) O–I bond length. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.76 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.98 Å) and one longer (2.02 Å) O–I bond lengths. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two I atoms. There are one shorter (1.84 Å) and one longer (2.35 Å) O–I bond lengths. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two I atoms. There are one shorter (1.84 Å) and one longer (2.30 Å) O–I bond lengths. There are two inequivalent I sites. In the first I site, I is bonded to six O atoms to form IO6 octahedra that share corners with four equivalent IO5 square pyramids and an edgeedge with one IO6 octahedra. In the second I site, I is bonded to five O atoms to form distorted corner-sharing IO5 square pyramids. The corner-sharing octahedra tilt angles range from 51–52°.