Materials Data on CsIOF4 by Materials Project

Abstract

CsOIF4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to three equivalent O2- and eight F1- atoms. There are two shorter (3.35 Å) and one longer (3.53 Å) Cs–O bond lengths. There are a spread of Cs–F bond distances ranging from 3.21–3.38 Å. O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one I5+ atom. The O–I bond length is 1.77 Å. I5+ is bonded in a square pyramidal geometry to one O2- and four F1- atoms. There are two shorter (2.01 Å) and two longer (2.03 Å) I–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one I5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one I5+ atom.