Materials Data on SbOF3 by Materials Project

Abstract

SbOF3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one SbOF3 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing SbO2F4 octahedra. The corner-sharing octahedra tilt angles range from 23–40°. There is one shorter (1.92 Å) and one longer (1.93 Å) Sb–O bond length. There are a spread of Sb–F bond distances ranging from 1.89–2.12 Å. In the second Sb5+ site, Sb5+ is bonded to two O2- and four F1- atoms to form a mixture of distorted corner and edge-sharing SbO2F4 octahedra. The corner-sharing octahedra tilt angles range from 23–40°. There is one shorter (1.91 Å) and one longer (1.93 Å) Sb–O bond length. There are a spread of Sb–F bond distances ranging from 1.89–2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two equivalent Sb5+ atoms. 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 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 water-like geometry to two equivalent Sb5+ atoms.