Materials Data on Sb3Cl9OF4 by Materials Project

Abstract

Sb3OCl9F4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Sb3OCl9F4 clusters. there are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to three Cl1- and three F1- atoms to form distorted corner-sharing SbCl3F3 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are one shorter (2.32 Å) and two longer (2.33 Å) Sb–Cl bond lengths. There are a spread of Sb–F bond distances ranging from 1.91–2.09 Å. In the second Sb5+ site, Sb5+ is bonded to one O2-, three Cl1-, and two F1- atoms to form SbCl3OF2 octahedra that share a cornercorner with one SbCl3F3 octahedra and an edgeedge with one SbCl3OF2 octahedra. The corner-sharing octahedral tilt angles are 32°. The Sb–O bond length is 1.97 Å. All Sb–Cl bond lengths are 2.32 Å. There are one shorter (2.16 Å) and one longer (2.19 Å) Sb–F bond lengths. In the third Sb5+ site, Sb5+ is bonded to one O2-, three Cl1-, and two F1- atoms to form SbCl3OF2 octahedra that share a cornercorner with one SbCl3F3 octahedra and an edgeedge with one SbCl3OF2 octahedra. The corner-sharing octahedral tilt angles are 31°. The Sb–O bond length is 1.97 Å. All Sb–Cl bond lengths are 2.32 Å. There are one shorter (2.15 Å) and one longer (2.18 Å) Sb–F bond lengths. O2- is bonded in a bent 120 degrees geometry to two Sb5+ atoms. There are nine 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. In the third Cl1- site, Cl1- is bonded in a 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. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two Sb5+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.