Materials Data on SbCl3F2 by Materials Project

Abstract

SbCl3F2 crystallizes in the tetragonal I-4 space group. The structure is zero-dimensional and consists of two SbCl3F2 clusters. Sb5+ is bonded to three Cl1- and three F1- atoms to form distorted corner-sharing SbCl3F3 octahedra. The corner-sharing octahedral tilt angles are 10°. There are two shorter (2.32 Å) and one longer (2.33 Å) Sb–Cl bond lengths. There are one shorter (1.91 Å) and two longer (2.12 Å) Sb–F bond lengths. There are three 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 distorted single-bond geometry to one Sb5+ atom. There are two 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 linear geometry to two equivalent Sb5+ atoms.