Materials Data on SbSe(BrF2)3 by Materials Project

Abstract

SbSe(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 SeBr3F3 octahedra. The corner-sharing octahedra tilt angles range from 19–29°. There are a spread of Sb–F bond distances ranging from 1.91–1.93 Å. Se2- is bonded to three Br1+ and three F1- atoms to form distorted SeBr3F3 octahedra that share corners with three equivalent SbF6 octahedra. The corner-sharing octahedra tilt angles range from 19–29°. All Se–Br bond lengths are 2.32 Å. There are a spread of Se–F bond distances ranging from 2.80–2.91 Å. There are three inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in a single-bond geometry to one Se2- atom. In the second Br1+ site, Br1+ is bonded in a single-bond geometry to one Se2- atom. In the third Br1+ site, Br1+ is bonded in a single-bond geometry to one Se2- atom. There are six 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 distorted single-bond geometry to one Sb5+ and one Se2- atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and one Se2- atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and one Se2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.