Materials Data on Sb2BrF15 by Materials Project

Abstract

Sb2BrF15 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Sb2BrF15 ribbons oriented in the (2, 0, 1) direction. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share a cornercorner with one SbF6 octahedra and a cornercorner with one BrF6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Sb–F bond distances ranging from 1.88–2.08 Å. In the second Sb5+ site, Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share a cornercorner with one SbF6 octahedra and a cornercorner with one BrF6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Sb–F bond distances ranging from 1.88–2.07 Å. Br5+ is bonded to six F1- atoms to form distorted BrF6 octahedra that share corners with two SbF6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Br–F bond distances ranging from 1.75–2.29 Å. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Sb5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. 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 single-bond geometry to one Sb5+ atom. 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. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to one Sb5+ and one Br5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and one Br5+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom.