Materials Data on AgH11C4(SO)3 by Materials Project

Abstract

AgC3H8(SO)3CH3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four methane molecules and two AgC3H8(SO)3 ribbons oriented in the (0, 1, 0) direction. In each AgC3H8(SO)3 ribbon, Ag1+ is bonded in a distorted tetrahedral geometry to two S2- and two O2- atoms. There are one shorter (2.50 Å) and one longer (2.52 Å) Ag–S bond lengths. There are one shorter (2.51 Å) and one longer (2.52 Å) Ag–O bond lengths. There are three inequivalent C sites. In the first C site, C 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 (1.80 Å) and one longer (1.82 Å) C–S bond length. In the second C site, C 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. In the third C site, C 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. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ag1+ and two C atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Ag1+ and two C atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and one S2- atom.