Materials Data on Sb4IO6 by Materials Project

Abstract

Sb4O6I 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 2.02–2.22 Å. In the second Sb+3.25+ site, Sb+3.25+ is bonded in a rectangular see-saw-like geometry to four O2- and two equivalent I1- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.20 Å. Both Sb–I bond lengths are 3.65 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 1.99–2.18 Å. In the fourth Sb+3.25+ site, Sb+3.25+ is bonded in a rectangular see-saw-like geometry to four O2- and three equivalent I1- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.18 Å. There are one shorter (3.61 Å) and two longer (3.65 Å) Sb–I bond lengths. 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 I1- atom. The O–I bond length is 3.62 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+3.25+ and two equivalent I1- atoms. There are one shorter (3.69 Å) and one longer (3.79 Å) O–I 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 three equivalent I1- atoms. There are one shorter (3.63 Å) and two longer (4.06 Å) O–I bond lengths. 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+ and two equivalent I1- atoms. Both O–I bond lengths are 3.90 Å. I1- is bonded in a 4-coordinate geometry to five Sb+3.25+, eight O2-, and three equivalent I1- atoms. There are one shorter (4.10 Å) and two longer (4.17 Å) I–I bond lengths.