Materials Data on Cs2I4O11 by Materials Project

Abstract

Cs2O11I4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.25–3.61 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.51 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.65 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three I5+ atoms. There are a spread of O–I bond distances ranging from 1.97–2.54 Å. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three I5+ atoms. There are a spread of O–I bond distances ranging from 1.98–2.47 Å. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one I5+ atom. The O–I bond length is 1.82 Å. There are four inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 5-coordinate geometry to five O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 5-coordinate geometry to four O2- atoms. In the fourth I5+ site, I5+ is bonded in a 5-coordinate geometry to four O2- atoms.