Materials Data on Sb4Cl13F7 by Materials Project

Abstract

Sb4Cl13F7 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Sb4Cl13F7 cluster. there are four 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 12–13°. 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 1.90–2.14 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 12°. There are two shorter (2.32 Å) and one longer (2.33 Å) Sb–Cl bond lengths. There are a spread of Sb–F bond distances ranging from 1.90–2.13 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 octahedral tilt angles are 12°. There are one shorter (2.32 Å) and three longer (2.33 Å) Sb–Cl bond lengths. There are one shorter (2.17 Å) and one longer (2.19 Å) Sb–F bond lengths. In the fourth 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 12–13°. All Sb–Cl bond lengths are 2.32 Å. There are a spread of Sb–F bond distances ranging from 1.91–2.13 Å. There are thirteen 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 distorted single-bond geometry to one Sb5+ atom. In the twelfth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two Sb5+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Sb5+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two Sb5+ atoms. In the fourth F1- site, F1- is bonded in a distorted linear geometry to two Sb5+ atoms. 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.