Materials Data on Sb2Cl5F4 by Materials Project

Abstract

Sb6Cl14F11Sb2Cl6F5 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four Sb2Cl6F5 clusters and two Sb6Cl14F11 ribbons oriented in the (0, 0, 1) direction. In each Sb2Cl6F5 cluster, Sb is bonded to three Cl and three F atoms to form distorted corner-sharing SbCl3F3 octahedra. The corner-sharing octahedral tilt angles are 26°. There are one shorter (2.33 Å) and two longer (2.34 Å) Sb–Cl bond lengths. There are two shorter (1.96 Å) and one longer (2.12 Å) Sb–F bond lengths. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Sb atom. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a bent 150 degrees geometry to two equivalent Sb atoms. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In each Sb6Cl14F11 ribbon, there are three inequivalent Sb sites. In the first Sb site, Sb is bonded to three Cl and three F atoms to form distorted corner-sharing SbCl3F3 octahedra. The corner-sharing octahedral tilt angles are 27°. 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 second Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to one Cl and three F atoms. The Sb–Cl bond length is 2.33 Å. There are a spread of Sb–F bond distances ranging from 2.13–2.39 Å. In the third Sb site, Sb is bonded to three Cl and three F atoms to form distorted corner-sharing SbCl3F3 octahedra. The corner-sharing octahedral tilt angles are 27°. There are one shorter (2.32 Å) and two longer (2.34 Å) Sb–Cl bond lengths. There are a spread of Sb–F bond distances ranging from 1.93–2.14 Å. There are seven inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the seventh Cl site, Cl is bonded in a single-bond geometry to one Sb atom. There are six inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the second F site, F is bonded in a linear geometry to two Sb atoms. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to two equivalent Sb atoms. In the fifth F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom.