Materials Data on SbS(BrF2)3 by Materials Project

Abstract

SbS(BrF2)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with three equivalent SBr3F3 octahedra. The corner-sharing octahedra tilt angles range from 18–31°. There are a spread of Sb–F bond distances ranging from 1.91–1.94 Å. S2- is bonded to three Br1+ and three F1- atoms to form distorted SBr3F3 octahedra that share corners with three equivalent SbF6 octahedra. The corner-sharing octahedra tilt angles range from 18–31°. There are one shorter (2.18 Å) and two longer (2.19 Å) S–Br bond lengths. There are a spread of S–F bond distances ranging from 2.91–3.01 Å. There are three inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in a single-bond geometry to one S2- atom. In the second Br1+ site, Br1+ is bonded in a single-bond geometry to one S2- atom. In the third Br1+ site, Br1+ is bonded in a single-bond geometry to one S2- atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and one S2- 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 Sb5+ and one S2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one S2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.