Materials Data on Cs3IO5 by Materials Project
Cs3O5I crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.54 Å. In the second Cs site, Cs is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.60 Å. In the third Cs site, Cs is bonded to five O atoms to form CsO5 square pyramids that share corners with five equivalent IO5 trigonal bipyramids. There are a spread of Cs–O bond distances ranging from 2.93–3.04 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to five Cs and one I atom. The O–I bond length is 1.84 Å. In the second O site, O is bonded in a 1-coordinate geometry to five Cs 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 Cs 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 CsO5 square pyramids.