Materials Data on CsI3F16 by Materials Project

Abstract

CsI3F16 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a cuboctahedral geometry to twelve equivalent F1- atoms. All Cs–F bond lengths are 3.26 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.31–3.35 Å. I5+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of I–F bond distances ranging from 1.87–2.57 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one I5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to three equivalent I5+ atoms.