Materials Data on SIO3F by Materials Project
SO3IF crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four SO3IF clusters. there are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There are a spread of S–O bond distances ranging from 1.44–1.50 Å. The S–F bond length is 1.60 Å. In the second S2+ site, S2+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.43 Å) and one longer (1.56 Å) S–O bond length. The S–F bond length is 1.60 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one S2+ and one I5+ atom. The O–I bond length is 2.13 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one S2+ and one I5+ atom. The O–I bond length is 2.62 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one S2+ and one I5+ atom. The O–I bond length is 2.33 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a distorted single-bond geometry to one O2- atom. In the second I5+ site, I5+ is bonded in a linear geometry to two O2- atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2+ atom.