Materials Data on Rb3IO5 by Materials Project

Abstract

Rb3O5I crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded to five O atoms to form RbO5 square pyramids that share corners with five equivalent IO5 trigonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.70–2.87 Å. In the second Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.48 Å. In the third Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.50 Å. There are three inequivalent O sites. In the first O site, O is bonded to five Rb and one I atom to form distorted edge-sharing ORb5I octahedra. The O–I bond length is 1.84 Å. In the second O site, O is bonded in a 1-coordinate geometry to five Rb and one I atom. The O–I bond length is 1.88 Å. In the third O site, O is bonded in a 1-coordinate geometry to five Rb and one I atom. The O–I bond length is 1.88 Å. I is bonded to five O atoms to form IO5 trigonal bipyramids that share corners with five equivalent RbO5 square pyramids.