Materials Data on IO2 by Materials Project

Abstract

O2I crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one O2I sheet oriented in the (1, 0, 0) direction. there are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three I atoms. There are a spread of O–I bond distances ranging from 1.85–2.74 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent I atoms. There are one shorter (1.81 Å) and one longer (2.58 Å) O–I bond lengths. In the third O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.94 Å) and one longer (2.13 Å) O–I bond lengths. In the fourth O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.94 Å) and one longer (2.17 Å) O–I bond lengths. There are two inequivalent I sites. In the first I site, I is bonded in a 2-coordinate geometry to four O atoms. In the second I site, I is bonded to five O atoms to form distorted corner-sharing IO5 square pyramids.