Materials Data on Sb2IBr2F11 by Materials Project

Abstract

Sb2IBr2F11 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four Sb2IBr2F11 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Sb–F bond distances ranging from 1.90–2.06 Å. In the second Sb4+ site, Sb4+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Sb–F bond distances ranging from 1.89–2.08 Å. I1- is bonded in a distorted rectangular see-saw-like geometry to two Br2+ and two F1- atoms. Both I–Br bond lengths are 2.46 Å. There are one shorter (2.76 Å) and one longer (2.81 Å) I–F bond lengths. There are two inequivalent Br2+ sites. In the first Br2+ site, Br2+ is bonded in a single-bond geometry to one I1- atom. In the second Br2+ site, Br2+ is bonded in a single-bond geometry to one I1- atom. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb4+ atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb4+ and one I1- atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb4+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one Sb4+ and one I1- atom.