Materials Data on Cs3H(SF6)2 by Materials Project

Abstract

Cs3H(SF6)2 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to two equivalent H1+ and fourteen F1- atoms. There are one shorter (3.24 Å) and one longer (3.42 Å) Cs–H bond lengths. There are a spread of Cs–F bond distances ranging from 3.19–3.65 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.05–3.61 Å. H1+ is bonded in a linear geometry to two equivalent Cs1+ and two equivalent F1- atoms. Both H–F bond lengths are 1.14 Å. S4+ is bonded in a square pyramidal geometry to five F1- atoms. There are a spread of S–F bond distances ranging from 1.63–1.80 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to four Cs1+ and one H1+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one S4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one S4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one S4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one S4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to three Cs1+ and one S4+ atom.