Materials Data on Sn2H2SO5F2 by Materials Project

Abstract

Sn2H2SO5F2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There are one shorter (2.23 Å) and one longer (2.41 Å) Sn–O bond lengths. There are a spread of Sn–F bond distances ranging from 2.36–2.52 Å. In the second Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to two O2- and two F1- atoms. There are one shorter (2.35 Å) and one longer (2.60 Å) Sn–O bond lengths. There are one shorter (2.16 Å) and one longer (2.24 Å) Sn–F bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are five 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 water-like geometry to one Sn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sn2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted 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 distorted bent 150 degrees geometry to two Sn2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Sn2+ atoms.