Materials Data on Sb4BrO6 by Materials Project

Abstract

Sb4O6Br crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Sb+3.25+ sites. In the first Sb+3.25+ site, Sb+3.25+ is bonded to four O2- atoms to form distorted corner-sharing SbO4 trigonal pyramids. There are a spread of Sb–O bond distances ranging from 2.02–2.20 Å. In the second Sb+3.25+ site, Sb+3.25+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and two equivalent Br1- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.20 Å. Both Sb–Br bond lengths are 3.41 Å. In the third Sb+3.25+ site, Sb+3.25+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.16 Å. In the fourth Sb+3.25+ site, Sb+3.25+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.17 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb+3.25+ and one Br1- atom. The O–Br bond length is 3.54 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+3.25+ and two equivalent Br1- atoms. There are one shorter (3.45 Å) and one longer (3.63 Å) O–Br bond lengths. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb+3.25+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+3.25+ and one Br1- atom. The O–Br bond length is 3.44 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb+3.25+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb+3.25+ atoms. Br1- is bonded in a 4-coordinate geometry to two equivalent Sb+3.25+ and four O2- atoms.