Materials Data on SbCl2F3 by Materials Project

Abstract

SbCl4Sb2Cl2F9 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Sb2Cl2F9 clusters and four SbCl4 clusters. In each Sb2Cl2F9 cluster, there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to one Cl1- and five F1- atoms to form corner-sharing SbClF5 octahedra. The corner-sharing octahedral tilt angles are 19°. The Sb–Cl bond length is 2.32 Å. There are a spread of Sb–F bond distances ranging from 1.90–2.09 Å. In the second Sb5+ site, Sb5+ is bonded to one Cl1- and five F1- atoms to form distorted corner-sharing SbClF5 octahedra. The corner-sharing octahedral tilt angles are 19°. The Sb–Cl bond length is 2.32 Å. There are a spread of Sb–F bond distances ranging from 1.91–2.10 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb5+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In each SbCl4 cluster, Sb5+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are three shorter (2.27 Å) and one longer (2.28 Å) Sb–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ atom.