Materials Data on SnS2(O3F)2 by Materials Project

Abstract

SnS2(O3F)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.36–2.79 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is one shorter (1.44 Å) and two longer (1.46 Å) S–O bond length. The S–F bond length is 1.62 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is one shorter (1.44 Å) and two longer (1.47 Å) S–O bond length. The S–F bond length is 1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Sn2+ and one S6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S6+ atom.