Materials Data on Sb2HCSCl6O5F3 by Materials Project

Abstract

CF3Sb2HSO5Cl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four fluoroform molecules and four Sb2HSO5Cl6 clusters. In each Sb2HSO5Cl6 cluster, there are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to three O2- and three Cl1- atoms to form edge-sharing SbCl3O3 octahedra. There are a spread of Sb–O bond distances ranging from 1.98–2.29 Å. There are one shorter (2.33 Å) and two longer (2.34 Å) Sb–Cl bond lengths. In the second Sb4+ site, Sb4+ is bonded to three O2- and three Cl1- atoms to form edge-sharing SbCl3O3 octahedra. There are a spread of Sb–O bond distances ranging from 1.98–2.33 Å. There are two shorter (2.33 Å) and one longer (2.34 Å) Sb–Cl bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.44 Å) and two longer (1.49 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Sb4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Sb4+ and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Sb4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sb4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb4+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb4+ atom.