Materials Data on CsHIF7 by Materials Project

Abstract

CsHIF7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to one H1+ and ten F1- atoms. The Cs–H bond length is 3.07 Å. There are a spread of Cs–F bond distances ranging from 2.99–3.35 Å. H1+ is bonded in a linear geometry to one Cs1+ and two F1- atoms. There is one shorter (1.02 Å) and one longer (1.36 Å) H–F bond length. I5+ is bonded in a 5-coordinate geometry to seven F1- atoms. There are a spread of I–F bond distances ranging from 1.90–2.57 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to three equivalent Cs1+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one H1+ and two equivalent I5+ atoms. 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 two equivalent Cs1+ and one I5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one I5+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom.