Materials Data on Sb3Cl11F4 by Materials Project

Abstract

Sb3Cl11F4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Sb3Cl11F4 clusters. there are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to four Cl1- and two F1- atoms to form corner-sharing SbCl4F2 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. All Sb–Cl bond lengths are 2.33 Å. Both Sb–F bond lengths are 2.16 Å. In the second Sb5+ site, Sb5+ is bonded to three Cl1- and three F1- atoms to form distorted corner-sharing SbCl3F3 octahedra. The corner-sharing octahedral tilt angles are 22°. 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 1.90–2.12 Å. In the third Sb5+ site, Sb5+ is bonded to four Cl1- and two F1- atoms to form corner-sharing SbCl4F2 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. All Sb–Cl bond lengths are 2.33 Å. There are one shorter (2.16 Å) and one longer (2.18 Å) Sb–F bond lengths. There are eleven 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 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 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. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the eleventh 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 bent 150 degrees 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 single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb5+ atoms.