Materials Data on SbOF3 by Materials Project

Abstract

SbOF3 crystallizes in the tetragonal P-42_1m space group. The structure is one-dimensional and consists of two SbOF3 ribbons oriented in the (0, 0, 1) direction. Sb5+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of distorted edge and corner-sharing SbO2F4 octahedra. The corner-sharing octahedral tilt angles are 15°. There is one shorter (1.90 Å) and one longer (1.91 Å) Sb–O bond length. There is two shorter (1.88 Å) and two longer (2.11 Å) Sb–F bond length. O2- is bonded in a distorted linear geometry to two equivalent Sb5+ atoms. There are two 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.