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 in a bent 150 degrees geometry to two equivalent O atoms. Both Rb–O bond lengths are 2.70 Å. In the second Rb site, Rb is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.58 Å) and two longer (3.16 Å) Rb–O bond lengths. In the third Rb site, Rb is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are two shorter (2.77 Å) and two longer (2.78 Å) Rb–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Rb and one I atom. The O–I bond length is 1.92 Å. In the second O site, O is bonded in a distorted water-like geometry to one Rb and one I atom. The O–I bond length is 1.84 Å. In the third O site, O is bonded in a trigonal planar geometry to two equivalent Rb and one I atom. The O–I bond length is 1.85 Å. I is bonded in a trigonal bipyramidal geometry to five O atoms.