Materials Data on BiSb3F20 by Materials Project

Abstract

BiSb3F20 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of two BiSb3F20 clusters. Bi5+ is bonded to six F1- atoms to form BiF6 octahedra that share corners with two equivalent SbF6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are four shorter (2.00 Å) and two longer (2.23 Å) Bi–F bond lengths. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Sb–F bond distances ranging from 1.87–2.08 Å. In the second Sb5+ site, Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share a cornercorner with one BiF6 octahedra and a cornercorner with one SbF6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Sb–F bond distances ranging from 1.87–2.09 Å. There are ten 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 single-bond geometry to one Sb5+ 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 Bi5+ 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 linear geometry to one Bi5+ and one Sb5+ atom. In the seventh F1- site, F1- is bonded in a linear geometry to two Sb5+ atoms. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Bi5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.