Materials Data on AgH8C5S2O2F3 by Materials Project

Abstract

AgC4H8(SO)2CF3 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of four fluoroform molecules and one AgC4H8(SO)2 sheet oriented in the (0, 0, 1) direction. In the AgC4H8(SO)2 sheet, Ag1+ is bonded to three S2- and one O2- atom to form distorted corner-sharing AgS3O tetrahedra. There are a spread of Ag–S bond distances ranging from 2.59–2.63 Å. The Ag–O bond length is 2.37 Å. There are four inequivalent C+0.40+ sites. In the first C+0.40+ site, C+0.40+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) C–O bond length. In the second C+0.40+ site, C+0.40+ is bonded in a distorted water-like geometry to two H1+ and two S2- atoms. Both C–H bond lengths are 1.10 Å. There is one shorter (1.81 Å) and one longer (1.82 Å) C–S bond length. In the third C+0.40+ site, C+0.40+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.81 Å. In the fourth C+0.40+ site, C+0.40+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.81 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two C+0.40+ atoms. In the second S2- site, S2- is bonded to two equivalent Ag1+ and two C+0.40+ atoms to form distorted corner-sharing SAg2C2 tetrahedra. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.40+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and one C+0.40+ atom.